methyl 4-{4-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperazin-1-yl}benzoate

• ChemBase编号: 737465
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: N1(C(=O)CN2CCN(CCC2)C)CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)CN1CCCN(CC1)C
• InChI: InChI=1S/C20H30N4O3/c1-21-8-3-9-22(11-10-21)16-19(25)24-14-12-23(13-15-24)18-6-4-17(5-7-18)20(26)27-2/h4-7H,3,8-16H2,1-2H3
• InChIKey: PUJAWCUDWWCIKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperazin-1-yl}benzoate
• IUPAC传统名: methyl 4-{4-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperazin-1-yl}benzoate
• 别名: methyl 4-{4-[(4-methyl-1,4-diazepan-1-yl)acetyl]-1-piperazinyl}benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0667305
• LogD (pH = 7.4): -0.32589352
• Log P: 0.95735836
• 摩尔折射率: 107.1777 cm^3
• 极化性: 40.794 Å^3
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.21
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5