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

• ChemBase编号: 710702
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(c2ncccc2)CC(CNC(=O)C2CCN(C(=O)COC)CC2)CCC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)NCC1CCCN(C1)c1ccccn1
• InChI: InChI=1S/C20H30N4O3/c1-27-15-19(25)23-11-7-17(8-12-23)20(26)22-13-16-5-4-10-24(14-16)18-6-2-3-9-21-18/h2-3,6,9,16-17H,4-5,7-8,10-15H2,1H3,(H,22,26)
• InChIKey: KHFIEFPEIVHKKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyacetyl)-N-{[1-(pyridin-2-yl)piperidin-3-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-(2-methoxyacetyl)-N-{[1-(pyridin-2-yl)piperidin-3-yl]methyl}piperidine-4-carboxamide
• 别名: 1-(methoxyacetyl)-N-{[1-(2-pyridinyl)-3-piperidinyl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.627255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.35311764
• LogD (pH = 7.4): 0.48553985
• Log P: 0.5296553
• 摩尔折射率: 104.6389 cm^3
• 极化性: 39.86558 Å^3
• 极化表面积: 74.77 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: 1
• Log P: 0.25
• LOG S: -3.45
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6