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

• ChemBase编号: 622994
• 分子式: C32H35FN4O4
• 平均质量: 558.6431032
• 单一同位素质量: 558.26423384
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCCc2c[nH]c3c2cccc3)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc(cc1)F)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C32H35FN4O4/c1-40-29-12-7-21(15-30(29)41-2)18-37-19-23(16-24(20-37)32(39)36-26-10-8-25(33)9-11-26)31(38)34-14-13-22-17-35-28-6-4-3-5-27(22)28/h3-12,15,17,23-24,35H,13-14,16,18-20H2,1-2H3,(H,34,38)(H,36,39)/t23-,24+/m0/s1
• InChIKey: TUYREYQZMNZRIK-BJKOFHAPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.156222
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.414432
• LogD (pH = 7.4): 3.1606371
• Log P: 4.312604
• 摩尔折射率: 157.5076 cm^3
• 极化性: 61.017433 Å^3
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 5.48
• LOG S: -5.2
• 极化表面积: 95.69 Å^2
• 可自由旋转的化学键: 8