(3R,5S)-N3-(4-fluorophenyl)-N5-[(2-methoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 385330
• 分子式: C27H29FN4O3
• 平均质量: 476.5425632
• 单一同位素质量: 476.22236903
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCc2c(OC)cccc2)CN(C1)Cc1ccncc1
• Canonical SMILES: COc1ccccc1CNC(=O)[C@@H]1CN(Cc2ccncc2)C[C@@H](C1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C27H29FN4O3/c1-35-25-5-3-2-4-20(25)15-30-26(33)21-14-22(27(34)31-24-8-6-23(28)7-9-24)18-32(17-21)16-19-10-12-29-13-11-19/h2-13,21-22H,14-18H2,1H3,(H,30,33)(H,31,34)/t21-,22+/m0/s1
• InChIKey: RKLHKCQWRYVXFN-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-(4-fluorophenyl)-N5-[(2-methoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(4-fluorophenyl)-N5-[(2-methoxyphenyl)methyl]-1-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(4-fluorophenyl)-N'-(2-methoxybenzyl)-1-(4-pyridinylmethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.119768
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.09992989
• LogD (pH = 7.4): 1.6312929
• Log P: 2.8651793
• 摩尔折射率: 133.046 cm^3
• 极化性: 50.566845 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.98
• LOG S: -4.4
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 7