1-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}cyclopropan-1-amine

• ChemBase编号: 855402
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: C1(C(=O)N2CC(CCc3c(C)cccc3)CCC2)(CC1)N
• Canonical SMILES: O=C(C1(N)CC1)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C18H26N2O/c1-14-5-2-3-7-16(14)9-8-15-6-4-12-20(13-15)17(21)18(19)10-11-18/h2-3,5,7,15H,4,6,8-13,19H2,1H3
• InChIKey: QHHMVRNIGLLYHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}cyclopropan-1-amine
• IUPAC传统名: 1-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}cyclopropan-1-amine
• 别名: 1-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}carbonyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.35788107
• LogD (pH = 7.4): 2.0179486
• Log P: 2.9383473
• 摩尔折射率: 85.8218 cm^3
• 极化性: 33.56248 Å^3
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.65
• 极化表面积: 46.33 Å^2
• 可自由旋转的化学键: 4