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

• ChemBase编号: 614754
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: C(=O)(N1CCC(C(=O)N2CCCC2)CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C22H32N2O3/c1-22(2,27)11-8-17-6-5-7-19(16-17)21(26)24-14-9-18(10-15-24)20(25)23-12-3-4-13-23/h5-7,16,18,27H,3-4,8-15H2,1-2H3
• InChIKey: ONTYJFQARRXQDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.053587
• LogD (pH = 7.4): 2.0535877
• Log P: 2.0535877
• 摩尔折射率: 107.6972 cm^3
• 极化性: 41.077003 Å^3
• 极化表面积: 60.85 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: 1.23
• LOG S: -2.97
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5