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

• ChemBase编号: 607693
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N(C(=O)CCO)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: OCCC(=O)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C23H31N3O2/c1-19-5-2-3-7-22(19)18-25-12-8-20(9-13-25)16-26(23(28)10-14-27)17-21-6-4-11-24-15-21/h2-7,11,15,20,27H,8-10,12-14,16-18H2,1H3
• InChIKey: YJIHDQQNDBLRKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.771102
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.295798
• LogD (pH = 7.4): 0.25972033
• Log P: 2.0689306
• 摩尔折射率: 113.0395 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.67
• LOG S: -2.11
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 8