N-{1-[(3-methylphenyl)methyl]cyclopropyl}-2-(1-methylpiperidin-4-yl)acetamide

• ChemBase编号: 603253
• 分子式: C19H28N2O
• 平均质量: 300.43842
• 单一同位素质量: 300.22016353
• SMILES: C1(NC(=O)CC2CCN(CC2)C)(CC1)Cc1cc(ccc1)C
• Canonical SMILES: CN1CCC(CC1)CC(=O)NC1(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C19H28N2O/c1-15-4-3-5-17(12-15)14-19(8-9-19)20-18(22)13-16-6-10-21(2)11-7-16/h3-5,12,16H,6-11,13-14H2,1-2H3,(H,20,22)
• InChIKey: RESYYGLKVHTZBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-methylphenyl)methyl]cyclopropyl}-2-(1-methylpiperidin-4-yl)acetamide
• IUPAC传统名: N-{1-[(3-methylphenyl)methyl]cyclopropyl}-2-(1-methylpiperidin-4-yl)acetamide
• 别名: N-[1-(3-methylbenzyl)cyclopropyl]-2-(1-methylpiperidin-4-yl)acetamide

理论计算性质

JChem

• LogD (pH = 5.5): -0.29131782
• LogD (pH = 7.4): 1.3902146
• Log P: 2.784504
• 摩尔折射率: 91.1736 cm^3
• 极化性: 35.48467 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.990407
• 质子受体: 2
• 质子供体: 1

Provided by Chembridge

• Log P: 2.73
• LOG S: -3.72
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1