2-(dimethylamino)-N-(3-methoxypropyl)-6-(2-methylphenyl)-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide

• ChemBase编号: 828509
• 分子式: C25H36N4O2
• 平均质量: 424.57894
• 单一同位素质量: 424.28382641
• SMILES: c1(c(nc(c2c(C)cccc2)cc1)N(C)C)C(=O)N(C1CCN(CC1)C)CCCOC
• Canonical SMILES: COCCCN(C(=O)c1ccc(nc1N(C)C)c1ccccc1C)C1CCN(CC1)C
• InChI: InChI=1S/C25H36N4O2/c1-19-9-6-7-10-21(19)23-12-11-22(24(26-23)27(2)3)25(30)29(15-8-18-31-5)20-13-16-28(4)17-14-20/h6-7,9-12,20H,8,13-18H2,1-5H3
• InChIKey: BVMKGLYEBOQRNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(3-methoxypropyl)-6-(2-methylphenyl)-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide
• IUPAC传统名: 2-(dimethylamino)-N-(3-methoxypropyl)-6-(2-methylphenyl)-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide
• 别名: 2-(dimethylamino)-N-(3-methoxypropyl)-6-(2-methylphenyl)-N-(1-methyl-4-piperidinyl)nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.49071974
• LogD (pH = 7.4): 2.282868
• Log P: 3.3423545
• 摩尔折射率: 128.6804 cm^3
• 极化性: 49.727554 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.38
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6