6-(3-carbamoylpiperidin-1-yl)-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 779596
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: C(=O)(c1cnc(N2CC(C(=O)N)CCC2)cc1)N(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: NC(=O)C1CCCN(C1)c1ccc(cn1)C(=O)N(Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C23H25N5O2/c1-27(15-19-10-8-16-5-2-3-7-20(16)26-19)23(30)17-9-11-21(25-13-17)28-12-4-6-18(14-28)22(24)29/h2-3,5,7-11,13,18H,4,6,12,14-15H2,1H3,(H2,24,29)
• InChIKey: ZLFSPPYIVKFUQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-carbamoylpiperidin-1-yl)-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: 6-(3-carbamoylpiperidin-1-yl)-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• 别名: 6-[3-(aminocarbonyl)-1-piperidinyl]-N-methyl-N-(2-quinolinylmethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 15.594015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0512524
• LogD (pH = 7.4): 2.1404815
• Log P: 2.1417425
• 摩尔折射率: 115.5768 cm^3
• 极化性: 44.818604 Å^3
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -4.53
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 5