(3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N3-(4-fluorophenyl)-N5-[(4-methylphenyl)methyl]piperidine-3,5-dicarboxamide

• ChemBase编号: 454786
• 分子式: C30H34FN3O4
• 平均质量: 519.6070632
• 单一同位素质量: 519.2533348
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCc2ccc(cc2)C)CN(C1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CN1C[C@H](C[C@H](C1)C(=O)Nc1ccc(cc1)F)C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C30H34FN3O4/c1-20-4-6-21(7-5-20)16-32-29(35)23-15-24(30(36)33-26-11-9-25(31)10-12-26)19-34(18-23)17-22-8-13-27(37-2)28(14-22)38-3/h4-14,23-24H,15-19H2,1-3H3,(H,32,35)(H,33,36)/t23-,24+/m0/s1
• InChIKey: FANPQKSDRSIKKJ-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-[(4-methylphenyl)methyl]piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-1-[(3,4-dimethoxyphenyl)methyl]-N3-(4-fluorophenyl)-N5-[(4-methylphenyl)methyl]piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-1-(3,4-dimethoxybenzyl)-N-(4-fluorophenyl)-N'-(4-methylbenzyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.122038
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5239015
• LogD (pH = 7.4): 3.266069
• Log P: 4.438602
• 摩尔折射率: 146.7073 cm^3
• 极化性: 55.745903 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 5.72
• LOG S: -4.76
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7