methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl]propanoate

• ChemBase编号: 375464
• 分子式: C30H38FN5O3
• 平均质量: 535.6528232
• 单一同位素质量: 535.29586832
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CN1C[C@@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1c[nH]nc1c1ccc(cc1)OC
• InChI: InChI=1S/C30H38FN5O3/c1-38-25-10-7-22(8-11-25)30-24(19-32-33-30)21-34-14-13-27(23(20-34)9-12-29(37)39-2)35-15-17-36(18-16-35)28-6-4-3-5-26(28)31/h3-8,10-11,19,23,27H,9,12-18,20-21H2,1-2H3,(H,32,33)/t23-,27+/m0/s1
• InChIKey: TXIOPXXAESZSTB-WNCULLNHSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl]propanoate
• 别名: methyl 3-((3S*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)propanoate

理论计算性质

JChem

• 极化性: 59.122906 Å^3
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false
• Acid pKa: 14.527598
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.30044678
• LogD (pH = 7.4): 2.2209847
• Log P: 4.196092
• 摩尔折射率: 151.7845 cm^3

Provided by Chembridge

• 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
• Log P: 3.1
• LOG S: -5.04