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

• ChemBase编号: 602516
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: [C@@H]1(C(=O)NCc2c(OC)cccc2)C[C@H](COc2cnc(cc2)C)CNC1
• Canonical SMILES: COc1ccccc1CNC(=O)[C@H]1CNC[C@H](C1)COc1ccc(nc1)C
• InChI: InChI=1S/C21H27N3O3/c1-15-7-8-19(13-23-15)27-14-16-9-18(11-22-10-16)21(25)24-12-17-5-3-4-6-20(17)26-2/h3-8,13,16,18,22H,9-12,14H2,1-2H3,(H,24,25)/t16-,18+/m0/s1
• InChIKey: DWUCMHPOQRDCHY-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.116707
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1323917
• LogD (pH = 7.4): -0.7353494
• Log P: 1.2373753
• 摩尔折射率: 103.712 cm^3
• 极化性: 40.71932 Å^3
• 极化表面积: 72.48 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: 5
• 质子供体: 2
• Log P: 2.62
• LOG S: -3.73
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 6