4-({[1-(hydroxymethyl)cyclopentyl]amino}methyl)-2,6-dimethylphenyl acetate

• ChemBase编号: 769472
• 分子式: C17H25NO3
• 平均质量: 291.3853
• 单一同位素质量: 291.18344367
• SMILES: c1(c(cc(cc1C)CNC1(CO)CCCC1)C)OC(=O)C
• Canonical SMILES: OCC1(NCc2cc(C)c(c(c2)C)OC(=O)C)CCCC1
• InChI: InChI=1S/C17H25NO3/c1-12-8-15(9-13(2)16(12)21-14(3)20)10-18-17(11-19)6-4-5-7-17/h8-9,18-19H,4-7,10-11H2,1-3H3
• InChIKey: BDKNZGNBQIPLTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[1-(hydroxymethyl)cyclopentyl]amino}methyl)-2,6-dimethylphenyl acetate
• IUPAC传统名: 4-({[1-(hydroxymethyl)cyclopentyl]amino}methyl)-2,6-dimethylphenyl acetate
• 别名: 4-({[1-(hydroxymethyl)cyclopentyl]amino}methyl)-2,6-dimethylphenyl acetate

理论计算性质

JChem

• Acid pKa: 14.777365
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4158981
• LogD (pH = 7.4): 0.6944655
• Log P: 2.754067
• 摩尔折射率: 83.1159 cm^3
• 极化性: 32.587746 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 2
• Log P: 2.73
• LOG S: -2.65
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6