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

• ChemBase编号: 611793
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: C(=O)(N(CC1CN(Cc2c(OC)cccc2)CCC1)CCN(C)C)c1ncccc1
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)c1ccccn1)CCN(C)C
• InChI: InChI=1S/C24H34N4O2/c1-26(2)15-16-28(24(29)22-11-6-7-13-25-22)18-20-9-8-14-27(17-20)19-21-10-4-5-12-23(21)30-3/h4-7,10-13,20H,8-9,14-19H2,1-3H3
• InChIKey: MOBHYFRFSQPVTG-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)pyridine-2-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)pyridine-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}-2-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.061551
• LogD (pH = 7.4): 0.46221334
• Log P: 2.553826
• 摩尔折射率: 121.6661 cm^3
• 极化性: 46.96474 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: 3.28
• LOG S: -1.31
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7