1-[4-(dimethylamino)azepan-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 703116
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: C(=O)(N1CCC(N(C)C)CCC1)CN1CCN(c2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CC(=O)N1CCCC(CC1)N(C)C
• InChI: InChI=1S/C21H34N4O/c1-18-6-4-7-20(16-18)24-14-12-23(13-15-24)17-21(26)25-10-5-8-19(9-11-25)22(2)3/h4,6-7,16,19H,5,8-15,17H2,1-3H3
• InChIKey: YZCDUIZLHUAGDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)azepan-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)azepan-1-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]ethanone
• 别名: N,N-dimethyl-1-{[4-(3-methylphenyl)-1-piperazinyl]acetyl}-4-azepanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.541138
• LogD (pH = 7.4): -0.33672947
• Log P: 2.1043923
• 摩尔折射率: 109.3738 cm^3
• 极化性: 41.82917 Å^3
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.15
• 极化表面积: 30.03 Å^2
• 可自由旋转的化学键: 4