1-(3-chlorophenyl)-4-[3-(4-methyl-1,4-diazepan-1-yl)propanoyl]piperazin-2-one

• ChemBase编号: 818599
• 分子式: C19H27ClN4O2
• 平均质量: 378.89628
• 单一同位素质量: 378.1822538
• SMILES: N1(C(=O)CN(C(=O)CCN2CCN(CCC2)C)CC1)c1cc(Cl)ccc1
• Canonical SMILES: CN1CCCN(CC1)CCC(=O)N1CCN(C(=O)C1)c1cccc(c1)Cl
• InChI: InChI=1S/C19H27ClN4O2/c1-21-7-3-8-22(11-10-21)9-6-18(25)23-12-13-24(19(26)15-23)17-5-2-4-16(20)14-17/h2,4-5,14H,3,6-13,15H2,1H3
• InChIKey: CGLUHKCFQQSPCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.299661
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0402496
• LogD (pH = 7.4): -1.5149862
• Log P: 0.66152537
• 摩尔折射率: 103.6168 cm^3
• 极化性: 40.147034 Å^3
• 极化表面积: 47.1 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: 4
• 质子供体: 0
• Log P: 1.46
• LOG S: -3.21
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 4