N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)pyridine-4-carboxamide

• ChemBase编号: 857582
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: C(=O)(N(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC)c1ccncc1
• Canonical SMILES: COCCN(C(=O)c1ccncc1)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C23H31N3O3/c1-28-16-15-26(23(27)20-7-11-24-12-8-20)17-19-9-13-25(14-10-19)18-21-5-3-4-6-22(21)29-2/h3-8,11-12,19H,9-10,13-18H2,1-2H3
• InChIKey: BMBZIPACEQANGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.7357469
• LogD (pH = 7.4): 1.0318099
• Log P: 2.0607991
• 摩尔折射率: 115.1613 cm^3
• 极化性: 44.27645 Å^3
• 极化表面积: 54.9 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: 2.21
• LOG S: -2.2
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7