N-{1-[(2-methylphenyl)methyl]cyclopropyl}-2-(piperidin-4-yl)acetamide

• ChemBase编号: 467281
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: C1(NC(=O)CC2CCNCC2)(CC1)Cc1c(C)cccc1
• Canonical SMILES: O=C(NC1(CC1)Cc1ccccc1C)CC1CCNCC1
• InChI: InChI=1S/C18H26N2O/c1-14-4-2-3-5-16(14)13-18(8-9-18)20-17(21)12-15-6-10-19-11-7-15/h2-5,15,19H,6-13H2,1H3,(H,20,21)
• InChIKey: CLBBIJXBGAXZOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-methylphenyl)methyl]cyclopropyl}-2-(piperidin-4-yl)acetamide
• IUPAC传统名: N-{1-[(2-methylphenyl)methyl]cyclopropyl}-2-(piperidin-4-yl)acetamide
• 别名: N-[1-(2-methylbenzyl)cyclopropyl]-2-piperidin-4-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.962713
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.8199392
• LogD (pH = 7.4): -0.15435785
• Log P: 2.401456
• 摩尔折射率: 85.8789 cm^3
• 极化性: 33.639748 Å^3
• 极化表面积: 41.13 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: 2
• Log P: 2.34
• LOG S: -3.29
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 5