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

• ChemBase编号: 683730
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: [C@H]1(C(=O)N(C)C)CN(C[C@H](C1)COc1cnc(cc1)C)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1C[C@H](COc2ccc(nc2)C)CN(C1)Cc1ccccc1)N(C)C
• InChI: InChI=1S/C22H29N3O2/c1-17-9-10-21(12-23-17)27-16-19-11-20(22(26)24(2)3)15-25(14-19)13-18-7-5-4-6-8-18/h4-10,12,19-20H,11,13-16H2,1-3H3/t19-,20+/m0/s1
• InChIKey: CIJFUQPANBGSNN-VQTJNVASSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.388964
• LogD (pH = 7.4): 0.30176473
• Log P: 2.0017705
• 摩尔折射率: 107.4402 cm^3
• 极化性: 41.89083 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.09
• LOG S: -2.72
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6