(3R,5S)-N3-(4-fluorophenyl)-N5-[2-(1H-indol-3-yl)ethyl]-1-(2-phenylethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 749547
• 分子式: C31H33FN4O2
• 平均质量: 512.6177232
• 单一同位素质量: 512.25875454
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCCc2c[nH]c3c2cccc3)CN(C1)CCc1ccccc1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)[C@H]1CN(CCc2ccccc2)C[C@H](C1)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C31H33FN4O2/c32-26-10-12-27(13-11-26)35-31(38)25-18-24(20-36(21-25)17-15-22-6-2-1-3-7-22)30(37)33-16-14-23-19-34-29-9-5-4-8-28(23)29/h1-13,19,24-25,34H,14-18,20-21H2,(H,33,37)(H,35,38)/t24-,25+/m0/s1
• InChIKey: WZJYDEYKENLPMX-LOSJGSFVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-(4-fluorophenyl)-N5-[2-(1H-indol-3-yl)ethyl]-1-(2-phenylethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(4-fluorophenyl)-N5-[2-(1H-indol-3-yl)ethyl]-1-(2-phenylethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(4-fluorophenyl)-N'-[2-(1H-indol-3-yl)ethyl]-1-(2-phenylethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.191666
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5462774
• LogD (pH = 7.4): 2.8737025
• Log P: 4.9166074
• 摩尔折射率: 149.3362 cm^3
• 极化性: 57.759014 Å^3
• 极化表面积: 77.23 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: 3
• 质子供体: 3
• Log P: 6.14
• LOG S: -6.96
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 9