2-methyl-4-{3-[4-(pyrrolidin-1-yl)piperidine-1-carbonyl]phenyl}butan-2-ol

• ChemBase编号: 722465
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: C(=O)(N1CCC(N2CCCC2)CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C21H32N2O2/c1-21(2,25)11-8-17-6-5-7-18(16-17)20(24)23-14-9-19(10-15-23)22-12-3-4-13-22/h5-7,16,19,25H,3-4,8-15H2,1-2H3
• InChIKey: YVKXJAGANMBTJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[4-(pyrrolidin-1-yl)piperidine-1-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{3-[4-(pyrrolidin-1-yl)piperidine-1-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(3-{[4-(1-pyrrolidinyl)-1-piperidinyl]carbonyl}phenyl)-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0613304
• LogD (pH = 7.4): 0.05622161
• Log P: 2.3668737
• 摩尔折射率: 103.1508 cm^3
• 极化性: 39.553806 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.27
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5