4-(4-chlorophenyl)-1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}butan-1-one

• ChemBase编号: 321057
• 分子式: C19H29ClN2O2
• 平均质量: 352.89876
• 单一同位素质量: 352.19175586
• SMILES: N1(C(=O)CCCc2ccc(Cl)cc2)CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)CCCc1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H29ClN2O2/c1-21(2)15-19(24)11-4-13-22(14-12-19)18(23)6-3-5-16-7-9-17(20)10-8-16/h7-10,24H,3-6,11-15H2,1-2H3
• InChIKey: NOXHCKWZDJJMFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}butan-1-one
• IUPAC传统名: 4-(4-chlorophenyl)-1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}butan-1-one
• 别名: 1-[4-(4-chlorophenyl)butanoyl]-4-[(dimethylamino)methyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.369518
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.75315714
• LogD (pH = 7.4): 0.7555986
• Log P: 2.5224211
• 摩尔折射率: 99.2656 cm^3
• 极化性: 38.754524 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.07
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6