N-{1-[(3-methylphenyl)methyl]cyclopropyl}-3-(2-oxopiperidin-1-yl)propanamide

• ChemBase编号: 648641
• 分子式: C19H26N2O2
• 平均质量: 314.42194
• 单一同位素质量: 314.19942808
• SMILES: C1(NC(=O)CCN2C(=O)CCCC2)(CC1)Cc1cc(ccc1)C
• Canonical SMILES: O=C(NC1(CC1)Cc1cccc(c1)C)CCN1CCCCC1=O
• InChI: InChI=1S/C19H26N2O2/c1-15-5-4-6-16(13-15)14-19(9-10-19)20-17(22)8-12-21-11-3-2-7-18(21)23/h4-6,13H,2-3,7-12,14H2,1H3,(H,20,22)
• InChIKey: QUWJLMVQNYUVCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-methylphenyl)methyl]cyclopropyl}-3-(2-oxopiperidin-1-yl)propanamide
• IUPAC传统名: N-{1-[(3-methylphenyl)methyl]cyclopropyl}-3-(2-oxopiperidin-1-yl)propanamide
• 别名: N-[1-(3-methylbenzyl)cyclopropyl]-3-(2-oxopiperidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.749598
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1362538
• LogD (pH = 7.4): 2.1362538
• Log P: 2.1362538
• 摩尔折射率: 90.7681 cm^3
• 极化性: 35.148357 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6