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

• ChemBase编号: 650311
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)CC(C(=O)N2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C22H32N2O3/c1-22(2,27)12-11-17-7-9-18(10-8-17)20(25)24-15-5-6-19(16-24)21(26)23-13-3-4-14-23/h7-10,19,27H,3-6,11-16H2,1-2H3
• InChIKey: KQNZQHZSNXYZNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{4-[3-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{4-[3-(pyrrolidine-1-carbonyl)piperidine-1-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(4-{[3-(1-pyrrolidinylcarbonyl)-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): 2.2094946
• LogD (pH = 7.4): 2.209495
• Log P: 2.209495
• 摩尔折射率: 107.5432 cm^3
• 极化性: 41.07696 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: 1.28
• LOG S: -3.01
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5