N-[(2-methoxyphenyl)methyl]-N-{[1-(propan-2-yl)piperidin-4-yl]methyl}cyclopropanamine

• ChemBase编号: 593121
• 分子式: C20H32N2O
• 平均质量: 316.48088
• 单一同位素质量: 316.25146365
• SMILES: N(C1CC1)(Cc1c(OC)cccc1)CC1CCN(CC1)C(C)C
• Canonical SMILES: COc1ccccc1CN(C1CC1)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H32N2O/c1-16(2)21-12-10-17(11-13-21)14-22(19-8-9-19)15-18-6-4-5-7-20(18)23-3/h4-7,16-17,19H,8-15H2,1-3H3
• InChIKey: LOLHNJCZMOQQIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-N-{[1-(propan-2-yl)piperidin-4-yl]methyl}cyclopropanamine
• IUPAC传统名: N-[(1-isopropylpiperidin-4-yl)methyl]-N-[(2-methoxyphenyl)methyl]cyclopropanamine
• 别名: N-[(1-isopropylpiperidin-4-yl)methyl]-N-(2-methoxybenzyl)cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.9232595
• LogD (pH = 7.4): -0.15711421
• Log P: 3.4833257
• 摩尔折射率: 97.7116 cm^3
• 极化性: 38.4179 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.59
• LOG S: -3.57
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7