2-chloro-N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)pyridine-4-carboxamide

• ChemBase编号: 347570
• 分子式: C24H33ClN4O2
• 平均质量: 444.99742
• 单一同位素质量: 444.229204
• SMILES: C(=O)(N(CC1CN(Cc2c(OC)cccc2)CCC1)CCN(C)C)c1cc(ncc1)Cl
• Canonical SMILES: COc1ccccc1CN1CCCC(C1)CN(C(=O)c1ccnc(c1)Cl)CCN(C)C
• InChI: InChI=1S/C24H33ClN4O2/c1-27(2)13-14-29(24(30)20-10-11-26-23(25)15-20)17-19-7-6-12-28(16-19)18-21-8-4-5-9-22(21)31-3/h4-5,8-11,15,19H,6-7,12-14,16-18H2,1-3H3
• InChIKey: CIXHZHDHGDNTIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)pyridine-4-carboxamide
• IUPAC传统名: 2-chloro-N-[2-(dimethylamino)ethyl]-N-({1-[(2-methoxyphenyl)methyl]piperidin-3-yl}methyl)pyridine-4-carboxamide
• 别名: 2-chloro-N-[2-(dimethylamino)ethyl]-N-{[1-(2-methoxybenzyl)-3-piperidinyl]methyl}isonicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.6427295
• LogD (pH = 7.4): 0.8789678
• Log P: 2.9921978
• 摩尔折射率: 127.9042 cm^3
• 极化性: 48.88334 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: 4.03
• LOG S: -2.16
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 7