N-methyl-6-[(3-methylpiperidin-3-yl)methoxy]-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide

• ChemBase编号: 514262
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: C(=O)(c1cnc(OCC2(CNCCC2)C)cc1)N(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: CN(C(=O)c1ccc(nc1)OCC1(C)CCCNC1)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C24H28N4O2/c1-24(12-5-13-25-16-24)17-30-22-11-9-19(14-26-22)23(29)28(2)15-20-10-8-18-6-3-4-7-21(18)27-20/h3-4,6-11,14,25H,5,12-13,15-17H2,1-2H3
• InChIKey: KKFPLTSNDFGXDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12904875
• LogD (pH = 7.4): 0.6107435
• Log P: 3.0922189
• 摩尔折射率: 116.7798 cm^3
• 极化性: 46.53749 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.88
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6