1-(3-methoxyphenyl)-3-methyl-4-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperazin-2-one

• ChemBase编号: 817897
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C1(=O)N(c2cc(OC)ccc2)CCN(C(=O)CN2CCN(CCC2)C)C1C
• Canonical SMILES: COc1cccc(c1)N1CCN(C(C1=O)C)C(=O)CN1CCCN(CC1)C
• InChI: InChI=1S/C20H30N4O3/c1-16-20(26)24(17-6-4-7-18(14-17)27-3)13-12-23(16)19(25)15-22-9-5-8-21(2)10-11-22/h4,6-7,14,16H,5,8-13,15H2,1-3H3
• InChIKey: LIVPEHORUHXXNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-3-methyl-4-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-3-methyl-4-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperazin-2-one
• 别名: 1-(3-methoxyphenyl)-3-methyl-4-[(4-methyl-1,4-diazepan-1-yl)acetyl]piperazin-2-one

理论计算性质

JChem

• Acid pKa: 16.313015
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.7423086
• LogD (pH = 7.4): -1.0043719
• Log P: 0.23156092
• 摩尔折射率: 105.0697 cm^3
• 极化性: 40.791096 Å^3
• 极化表面积: 56.33 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: 5
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.14
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4