1-[1-(2-ethoxyacetyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 564980
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(C(=O)COCC)CC1
• Canonical SMILES: CCOCC(=O)N1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C21H32N4O3/c1-2-28-16-20(26)24-12-8-19(9-13-24)25-11-5-6-17(15-25)21(27)23-14-18-7-3-4-10-22-18/h3-4,7,10,17,19H,2,5-6,8-9,11-16H2,1H3,(H,23,27)
• InChIKey: NNTTUOLOOGHHBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-ethoxyacetyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2-ethoxyacetyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(ethoxyacetyl)-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.184982
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5321388
• LogD (pH = 7.4): -2.2174215
• Log P: -0.13941953
• 摩尔折射率: 107.7927 cm^3
• 极化性: 42.079933 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: 0.27
• LOG S: -2.27
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7