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

• ChemBase编号: 756601
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: [C@@H]1(C(=O)NCCCC)C[C@H](COc2cnc(cc2)C)CNC1
• Canonical SMILES: CCCCNC(=O)[C@H]1CNC[C@H](C1)COc1ccc(nc1)C
• InChI: InChI=1S/C17H27N3O2/c1-3-4-7-19-17(21)15-8-14(9-18-10-15)12-22-16-6-5-13(2)20-11-16/h5-6,11,14-15,18H,3-4,7-10,12H2,1-2H3,(H,19,21)/t14-,15+/m0/s1
• InChIKey: RMMWFJYYOSNKQP-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.525082
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.375296
• LogD (pH = 7.4): -0.97826
• Log P: 0.9944724
• 摩尔折射率: 86.5098 cm^3
• 极化性: 34.13443 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.18
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5