N-(2-methoxyethyl)-1-{1-[2-(pyridin-3-yl)acetyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 403481
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(C(=O)Cc2cnccc2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C21H32N4O3/c1-28-13-9-23-21(27)18-5-3-10-25(16-18)19-6-11-24(12-7-19)20(26)14-17-4-2-8-22-15-17/h2,4,8,15,18-19H,3,5-7,9-14,16H2,1H3,(H,23,27)
• InChIKey: GJWSRLURJBYXHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-{1-[2-(pyridin-3-yl)acetyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-{1-[2-(pyridin-3-yl)acetyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-(2-methoxyethyl)-1'-(pyridin-3-ylacetyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.655609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8107064
• LogD (pH = 7.4): -2.4577072
• Log P: -0.34068662
• 摩尔折射率: 108.2657 cm^3
• 极化性: 42.079956 Å^3
• 极化表面积: 74.77 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: 1
• Log P: -0.03
• LOG S: -2.02
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7