N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-6-methylpyridine-2-carboxamide

• ChemBase编号: 825723
• 分子式: C25H36N4O2
• 平均质量: 424.57894
• 单一同位素质量: 424.28382641
• SMILES: C(=O)(N(CC1CN(Cc2c(OC)cccc2)CCC1)CCN(C)C)c1nc(ccc1)C
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)c1cccc(n1)C)CCN(C)C
• InChI: InChI=1S/C25H36N4O2/c1-20-9-7-12-23(26-20)25(30)29(16-15-27(2)3)18-21-10-8-14-28(17-21)19-22-11-5-6-13-24(22)31-4/h5-7,9,11-13,21H,8,10,14-19H2,1-4H3
• InChIKey: LAQDHARXTNQCBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-6-methylpyridine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)-6-methylpyridine-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}-6-methyl-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.932903
• LogD (pH = 7.4): 0.59065443
• Log P: 2.6851964
• 摩尔折射率: 126.2576 cm^3
• 极化性: 48.73107 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.78
• LOG S: -1.69
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7