N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-3-(2-oxopiperidin-1-yl)propanamide

• ChemBase编号: 705423
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(C(=O)CCCC1)CCC(=O)NCC(c1cc(ccc1)C)N(C)C
• Canonical SMILES: O=C(CCN1CCCCC1=O)NCC(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C19H29N3O2/c1-15-7-6-8-16(13-15)17(21(2)3)14-20-18(23)10-12-22-11-5-4-9-19(22)24/h6-8,13,17H,4-5,9-12,14H2,1-3H3,(H,20,23)
• InChIKey: MKPOSYLWQDDGSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-3-(2-oxopiperidin-1-yl)propanamide
• IUPAC传统名: N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-3-(2-oxopiperidin-1-yl)propanamide
• 别名: N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-3-(2-oxopiperidin-1-yl)propanamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.989725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1750233
• LogD (pH = 7.4): 0.5970857
• Log P: 1.536671
• 摩尔折射率: 96.6016 cm^3
• 极化性: 37.401794 Å^3
• 极化表面积: 52.65 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.15
• 极化表面积: 52.65 Å^2