6-(4-carbamoylpiperidin-1-yl)-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 731559
• 分子式: C23H25N5O2
• 平均质量: 403.4769
• 单一同位素质量: 403.20082507
• SMILES: C(=O)(c1cnc(N2CCC(C(=O)N)CC2)cc1)N(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: NC(=O)C1CCN(CC1)c1ccc(cn1)C(=O)N(Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C23H25N5O2/c1-27(15-19-8-6-16-4-2-3-5-20(16)26-19)23(30)18-7-9-21(25-14-18)28-12-10-17(11-13-28)22(24)29/h2-9,14,17H,10-13,15H2,1H3,(H2,24,29)
• InChIKey: HPMAEXHUMRJVSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-carbamoylpiperidin-1-yl)-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• IUPAC传统名: 6-(4-carbamoylpiperidin-1-yl)-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• 别名: 6-[4-(aminocarbonyl)-1-piperidinyl]-N-methyl-N-(2-quinolinylmethyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 15.771542
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8940631
• LogD (pH = 7.4): 1.9845539
• Log P: 1.985835
• 摩尔折射率: 115.7308 cm^3
• 极化性: 44.818626 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: 1.05
• LOG S: -4.51
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 5