N-(3-hydroxypropyl)-N-(naphthalen-1-ylmethyl)-3-(2-oxopiperidin-1-yl)propanamide

• ChemBase编号: 582061
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)CCCC1)CCC(=O)N(Cc1c2c(ccc1)cccc2)CCCO
• Canonical SMILES: OCCCN(C(=O)CCN1CCCCC1=O)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H28N2O3/c25-16-6-14-24(22(27)12-15-23-13-4-3-11-21(23)26)17-19-9-5-8-18-7-1-2-10-20(18)19/h1-2,5,7-10,25H,3-4,6,11-17H2
• InChIKey: LSRZXARTHKFEMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-N-(naphthalen-1-ylmethyl)-3-(2-oxopiperidin-1-yl)propanamide
• IUPAC传统名: N-(3-hydroxypropyl)-N-(naphthalen-1-ylmethyl)-3-(2-oxopiperidin-1-yl)propanamide
• 别名: N-(3-hydroxypropyl)-N-(1-naphthylmethyl)-3-(2-oxopiperidin-1-yl)propanamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.5278485
• LogD (pH = 7.4): 1.5278486
• Log P: 1.5278486
• 摩尔折射率: 106.3757 cm^3
• 极化性: 42.240192 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
• Acid pKa: 15.932505
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 2.11
• LOG S: -3.69
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 3