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

• ChemBase编号: 770028
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N(C(=O)CCO)(CC1OCCC1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: OCCC(=O)N(CC1CCCO1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C22H34N2O3/c1-18-5-2-3-6-20(18)16-23-11-8-19(9-12-23)15-24(22(26)10-13-25)17-21-7-4-14-27-21/h2-3,5-6,19,21,25H,4,7-17H2,1H3
• InChIKey: DZWDQUQOEPHLAT-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-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-hydroxy-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-hydroxy-N-{[1-(2-methylbenzyl)piperidin-4-yl]methyl}-N-(tetrahydrofuran-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.771117
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3117353
• LogD (pH = 7.4): 0.17251818
• Log P: 1.9807189
• 摩尔折射率: 108.8385 cm^3
• 极化性: 42.302017 Å^3
• 极化表面积: 53.01 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: 1.39
• LOG S: -3.12
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8