(2-{[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]methyl}phenyl)methanol

• ChemBase编号: 777526
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: C(=O)(C1CN(CC1)CC)N1CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: CCN1CCC(C1)C(=O)N1CCN(CC1)Cc1ccccc1CO
• InChI: InChI=1S/C19H29N3O2/c1-2-20-8-7-17(14-20)19(24)22-11-9-21(10-12-22)13-16-5-3-4-6-18(16)15-23/h3-6,17,23H,2,7-15H2,1H3
• InChIKey: UDXBCQGPZLCNAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]methyl}phenyl)methanol
• IUPAC传统名: (2-{[4-(1-ethylpyrrolidine-3-carbonyl)piperazin-1-yl]methyl}phenyl)methanol
• 别名: [2-({4-[(1-ethylpyrrolidin-3-yl)carbonyl]piperazin-1-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.946133
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7827773
• LogD (pH = 7.4): -1.3036304
• Log P: 0.7760793
• 摩尔折射率: 97.4578 cm^3
• 极化性: 37.683586 Å^3
• 极化表面积: 47.02 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: 1.74
• LOG S: -3.11
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5