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

• ChemBase编号: 532019
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: N1(C(=O)CCCC1)CC(=O)NC1(CC1)Cc1cc(ccc1)C
• Canonical SMILES: O=C(NC1(CC1)Cc1cccc(c1)C)CN1CCCCC1=O
• InChI: InChI=1S/C18H24N2O2/c1-14-5-4-6-15(11-14)12-18(8-9-18)19-16(21)13-20-10-3-2-7-17(20)22/h4-6,11H,2-3,7-10,12-13H2,1H3,(H,19,21)
• InChIKey: HAWVEODNUCUBFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.471614
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8992411
• LogD (pH = 7.4): 1.8992412
• Log P: 1.8992412
• 摩尔折射率: 86.0687 cm^3
• 极化性: 33.306904 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.06
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5