methyl 3-[(3S,4R)-1-[(2-hydroxynaphthalen-1-yl)methyl]-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanoate

• ChemBase编号: 782590
• 分子式: C31H36F3N3O3
• 平均质量: 555.6310496
• 单一同位素质量: 555.27087669
• SMILES: c1(c2c(ccc1O)cccc2)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(O)ccc2c1cccc2
• InChI: InChI=1S/C31H36F3N3O3/c1-40-30(39)12-10-23-20-35(21-27-26-8-3-2-5-22(26)9-11-29(27)38)14-13-28(23)37-17-15-36(16-18-37)25-7-4-6-24(19-25)31(32,33)34/h2-9,11,19,23,28,38H,10,12-18,20-21H2,1H3/t23-,28+/m0/s1
• InChIKey: CESIGJNZFMDTNX-NEKDWFFYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-[(3S,4R)-1-[(2-hydroxynaphthalen-1-yl)methyl]-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanoate
• IUPAC传统名: methyl 3-[(3S,4R)-1-[(2-hydroxynaphthalen-1-yl)methyl]-4-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-3-yl]propanoate
• 别名: methyl 3-((3S*,4R*)-1-[(2-hydroxy-1-naphthyl)methyl]-4-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-3-piperidinyl)propanoate

理论计算性质

JChem

• Acid pKa: 7.972622
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48067135
• LogD (pH = 7.4): 3.2645025
• Log P: 4.028299
• 摩尔折射率: 151.0581 cm^3
• 极化性: 58.214798 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.99
• LOG S: -6.17
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7