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

• ChemBase编号: 607776
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: C(=O)(N(CC1CCN(CCc2c(OC)cccc2)CC1)C)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N(CC1CCN(CC1)CCc1ccccc1OC)C
• InChI: InChI=1S/C23H32N4O2/c1-24-22-16-20(8-12-25-22)23(28)26(2)17-18-9-13-27(14-10-18)15-11-19-6-4-5-7-21(19)29-3/h4-8,12,16,18H,9-11,13-15,17H2,1-3H3,(H,24,25)
• InChIKey: BVRKHQYWIDPDGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.73856163
• LogD (pH = 7.4): 1.0116702
• Log P: 2.4636714
• 摩尔折射率: 119.3801 cm^3
• 极化性: 44.651913 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.31
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 8