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

• ChemBase编号: 761053
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: N(C(=O)CO)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: OCC(=O)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C22H29N3O2/c1-18-5-2-3-7-21(18)16-24-11-8-19(9-12-24)14-25(22(27)17-26)15-20-6-4-10-23-13-20/h2-7,10,13,19,26H,8-9,11-12,14-17H2,1H3
• InChIKey: NDAHRSMWJZBVLF-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)acetamide
• IUPAC传统名: 2-hydroxy-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-hydroxy-N-{[1-(2-methylbenzyl)piperidin-4-yl]methyl}-N-(pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.631229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5328094
• LogD (pH = 7.4): 0.022707447
• Log P: 1.8319179
• 摩尔折射率: 108.3401 cm^3
• 极化性: 41.827747 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: 1.64
• LOG S: -1.98
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7