(3R,5S)-1-benzyl-N-(2-methylpropyl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}piperidine-3-carboxamide

• ChemBase编号: 496027
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: [C@H]1(C(=O)NCC(C)C)CN(C[C@H](C1)COc1cnc(cc1)C)Cc1ccccc1
• Canonical SMILES: CC(CNC(=O)[C@@H]1C[C@H](COc2ccc(nc2)C)CN(C1)Cc1ccccc1)C
• InChI: InChI=1S/C24H33N3O2/c1-18(2)12-26-24(28)22-11-21(17-29-23-10-9-19(3)25-13-23)15-27(16-22)14-20-7-5-4-6-8-20/h4-10,13,18,21-22H,11-12,14-17H2,1-3H3,(H,26,28)/t21-,22+/m0/s1
• InChIKey: SYEAYSGIYFVYKX-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-benzyl-N-(2-methylpropyl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-benzyl-N-(2-methylpropyl)-5-{[(6-methylpyridin-3-yl)oxy]methyl}piperidine-3-carboxamide
• 别名: (3R,5S)-1-benzyl-N-isobutyl-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.625772
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3145265
• LogD (pH = 7.4): 1.4301649
• Log P: 3.0223975
• 摩尔折射率: 116.2877 cm^3
• 极化性: 45.578674 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 4.16
• LOG S: -4.31
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7