({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)(4-phenylbutan-2-yl)amine

• ChemBase编号: 478561
• 分子式: C20H33N3
• 平均质量: 315.49612
• 单一同位素质量: 315.26744807
• SMILES: C1(CC1)(CN1CCN(CC1)C)CNC(CCc1ccccc1)C
• Canonical SMILES: CN1CCN(CC1)CC1(CNC(CCc2ccccc2)C)CC1
• InChI: InChI=1S/C20H33N3/c1-18(8-9-19-6-4-3-5-7-19)21-16-20(10-11-20)17-23-14-12-22(2)13-15-23/h3-7,18,21H,8-17H2,1-2H3
• InChIKey: KINGXCFRKKQXAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)(4-phenylbutan-2-yl)amine
• IUPAC传统名: ({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)(4-phenylbutan-2-yl)amine
• 别名: (1-methyl-3-phenylpropyl)({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5409744
• LogD (pH = 7.4): -0.378612
• Log P: 3.1150727
• 摩尔折射率: 98.9725 cm^3
• 极化性: 39.226093 Å^3
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -2.56
• 极化表面积: 18.51 Å^2
• 可自由旋转的化学键: 8