N-(1-hydroxybutan-2-yl)-N-[(2-methylphenyl)methyl]-3-(2-oxopiperidin-1-yl)propanamide

• ChemBase编号: 436501
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N(C(=O)CCN1C(=O)CCCC1)(Cc1c(C)cccc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)CCN1CCCCC1=O)Cc1ccccc1C)CO
• InChI: InChI=1S/C20H30N2O3/c1-3-18(15-23)22(14-17-9-5-4-8-16(17)2)20(25)11-13-21-12-7-6-10-19(21)24/h4-5,8-9,18,23H,3,6-7,10-15H2,1-2H3
• InChIKey: DTXDCTGXNYMOMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-N-[(2-methylphenyl)methyl]-3-(2-oxopiperidin-1-yl)propanamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-N-[(2-methylphenyl)methyl]-3-(2-oxopiperidin-1-yl)propanamide
• 别名: N-[1-(hydroxymethyl)propyl]-N-(2-methylbenzyl)-3-(2-oxopiperidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.094361
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9309307
• LogD (pH = 7.4): 1.9309309
• Log P: 1.9309309
• 摩尔折射率: 99.0441 cm^3
• 极化性: 38.338337 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.13
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 8