2-hydroxy-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 571411
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N(C(=O)C(O)C)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: CC(C(=O)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C)O
• InChI: InChI=1S/C23H31N3O2/c1-18-6-3-4-8-22(18)17-25-12-9-20(10-13-25)15-26(23(28)19(2)27)16-21-7-5-11-24-14-21/h3-8,11,14,19-20,27H,9-10,12-13,15-17H2,1-2H3
• InChIKey: FOQLUORRXVTJLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 2-hydroxy-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)propanamide
• 别名: 2-hydroxy-N-{[1-(2-methylbenzyl)piperidin-4-yl]methyl}-N-(pyridin-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.473557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9640449
• LogD (pH = 7.4): 0.5914716
• Log P: 2.400682
• 摩尔折射率: 112.834 cm^3
• 极化性: 43.671436 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.38
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7