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

• ChemBase编号: 854805
• 分子式: C20H30N2O
• 平均质量: 314.465
• 单一同位素质量: 314.23581359
• SMILES: C1(NC(=O)CCC2CN(CCC2)C)(CC1)Cc1c(C)cccc1
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NC1(CC1)Cc1ccccc1C
• InChI: InChI=1S/C20H30N2O/c1-16-6-3-4-8-18(16)14-20(11-12-20)21-19(23)10-9-17-7-5-13-22(2)15-17/h3-4,6,8,17H,5,7,9-15H2,1-2H3,(H,21,23)
• InChIKey: IBPGDYHDGYBSJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.022215
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.06334583
• LogD (pH = 7.4): 1.6124096
• Log P: 3.3070264
• 摩尔折射率: 95.6976 cm^3
• 极化性: 37.330055 Å^3
• 极化表面积: 32.34 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: 3.09
• LOG S: -4.13
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6