methyl 3-[(3S,4R)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanoate

• ChemBase编号: 440046
• 分子式: C31H38F3N5O3
• 平均质量: 585.6603296
• 单一同位素质量: 585.29267476
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1C[C@@H]([C@H](N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CC1)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1cccc(c1)C(F)(F)F)Cc1c[nH]nc1c1ccc(cc1)OC
• InChI: InChI=1S/C31H38F3N5O3/c1-41-27-9-6-22(7-10-27)30-24(19-35-36-30)21-37-13-12-28(23(20-37)8-11-29(40)42-2)39-16-14-38(15-17-39)26-5-3-4-25(18-26)31(32,33)34/h3-7,9-10,18-19,23,28H,8,11-17,20-21H2,1-2H3,(H,35,36)/t23-,28+/m0/s1
• InChIKey: RPVJJZRHUWLPCU-NEKDWFFYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanoate
• 别名: methyl 3-((3S*,4R*)-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-3-piperidinyl)propanoate

理论计算性质

JChem

• LogD (pH = 7.4): 2.7974164
• Log P: 4.9312387
• 摩尔折射率: 157.5418 cm^3
• 极化性: 60.407955 Å^3
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false
• Acid pKa: 14.527599
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.10700781

Provided by Chembridge

• Log P: 4.42
• LOG S: -6.26
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 1