1-(4-cyclopentylpiperazin-1-yl)-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one

• ChemBase编号: 831933
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1c([nH]c2c1ccc(c2)C)COCC(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)COCC(=O)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C20H28N4O2/c1-15-6-7-17-18(12-15)22-19(21-17)13-26-14-20(25)24-10-8-23(9-11-24)16-4-2-3-5-16/h6-7,12,16H,2-5,8-11,13-14H2,1H3,(H,21,22)
• InChIKey: XJVPFDLHWCULQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclopentylpiperazin-1-yl)-2-[(6-methyl-1H-1,3-benzodiazol-2-yl)methoxy]ethan-1-one
• IUPAC传统名: 1-(4-cyclopentylpiperazin-1-yl)-2-[(5-methyl-3H-1,3-benzodiazol-2-yl)methoxy]ethanone
• 别名: 2-{[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethoxy]methyl}-6-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.399876
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.43534976
• LogD (pH = 7.4): 1.4232311
• Log P: 2.0420828
• 摩尔折射率: 101.0673 cm^3
• 极化性: 40.474304 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -4.61
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5