methyl 4-({4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}methyl)benzoate

• ChemBase编号: 472311
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: C(=O)(c1ccc(CN2CCC(CN(C)C)(O)CCC2)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCCC(CC1)(O)CN(C)C
• InChI: InChI=1S/C18H28N2O3/c1-19(2)14-18(22)9-4-11-20(12-10-18)13-15-5-7-16(8-6-15)17(21)23-3/h5-8,22H,4,9-14H2,1-3H3
• InChIKey: LIUKVYCWFGHMQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-({4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}methyl)benzoate
• IUPAC传统名: methyl 4-({4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}methyl)benzoate
• 别名: methyl 4-({4-[(dimethylamino)methyl]-4-hydroxy-1-azepanyl}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 14.370425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.5019546
• LogD (pH = 7.4): -1.4618995
• Log P: 1.695955
• 摩尔折射率: 92.9036 cm^3
• 极化性: 36.10142 Å^3
• 极化表面积: 53.01 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: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -1.65
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6