1-{2-[({4-[1-(dimethylamino)ethyl]phenyl}methyl)(methyl)amino]ethyl}cyclopentan-1-ol

• ChemBase编号: 735584
• 分子式: C19H32N2O
• 平均质量: 304.47018
• 单一同位素质量: 304.25146365
• SMILES: C(c1ccc(CN(CCC2(O)CCCC2)C)cc1)(N(C)C)C
• Canonical SMILES: CC(c1ccc(cc1)CN(CCC1(O)CCCC1)C)N(C)C
• InChI: InChI=1S/C19H32N2O/c1-16(20(2)3)18-9-7-17(8-10-18)15-21(4)14-13-19(22)11-5-6-12-19/h7-10,16,22H,5-6,11-15H2,1-4H3
• InChIKey: UVKITCUTIORQSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[({4-[1-(dimethylamino)ethyl]phenyl}methyl)(methyl)amino]ethyl}cyclopentan-1-ol
• IUPAC传统名: 1-{2-[({4-[1-(dimethylamino)ethyl]phenyl}methyl)(methyl)amino]ethyl}cyclopentan-1-ol
• 别名: 1-{2-[{4-[1-(dimethylamino)ethyl]benzyl}(methyl)amino]ethyl}cyclopentanol

理论计算性质

JChem

• Acid pKa: 14.74171
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.490346
• LogD (pH = 7.4): -0.3695149
• Log P: 2.9209428
• 摩尔折射率: 95.0227 cm^3
• 极化性: 37.24731 Å^3
• 极化表面积: 26.71 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: 1
• Log P: 2.95
• LOG S: -2.93
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 7