N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-6-methylpyridine-2-carboxamide

• ChemBase编号: 833794
• 分子式: C24H33N3O3
• 平均质量: 411.53712
• 单一同位素质量: 411.25219193
• SMILES: C(=O)(c1nc(ccc1)C)N(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cccc(n1)C)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C24H33N3O3/c1-19-7-6-9-22(25-19)24(28)27(15-16-29-2)17-20-11-13-26(14-12-20)18-21-8-4-5-10-23(21)30-3/h4-10,20H,11-18H2,1-3H3
• InChIKey: OOBDKBPLGJJQMJ-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)-6-methylpyridine-2-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-6-methylpyridine-2-carboxamide
• 别名: N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-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): -0.2157717
• LogD (pH = 7.4): 1.5490652
• Log P: 2.5780196
• 摩尔折射率: 119.3808 cm^3
• 极化性: 46.047432 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: 2.71
• LOG S: -2.86
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 7