1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-5-phenylpentan-1-one

• ChemBase编号: 613843
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(C(=O)CCCCc2ccccc2)CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)CCCCc1ccccc1)C
• InChI: InChI=1S/C20H32N2O2/c1-21(2)17-20(24)13-8-15-22(16-14-20)19(23)12-7-6-11-18-9-4-3-5-10-18/h3-5,9-10,24H,6-8,11-17H2,1-2H3
• InChIKey: PTQVTPMEDRTSLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-5-phenylpentan-1-one
• IUPAC传统名: 1-{4-[(dimethylamino)methyl]-4-hydroxyazepan-1-yl}-5-phenylpentan-1-one
• 别名: 4-[(dimethylamino)methyl]-1-(5-phenylpentanoyl)-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): -0.9126333
• LogD (pH = 7.4): 0.59612256
• Log P: 2.362945
• 摩尔折射率: 99.0618 cm^3
• 极化性: 38.66565 Å^3
• 极化表面积: 43.78 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: 2.55
• LOG S: -3.8
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7