3-methyl-1-{1-[4-(pyrrolidin-1-yl)benzoyl]piperidin-4-yl}butan-1-ol

• ChemBase编号: 477138
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: C(=O)(N1CCC(C(CC(C)C)O)CC1)c1ccc(N2CCCC2)cc1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)c1ccc(cc1)N1CCCC1)CC(C)C
• InChI: InChI=1S/C21H32N2O2/c1-16(2)15-20(24)17-9-13-23(14-10-17)21(25)18-5-7-19(8-6-18)22-11-3-4-12-22/h5-8,16-17,20,24H,3-4,9-15H2,1-2H3
• InChIKey: UVJBIULQXHHQDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.93864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2288241
• LogD (pH = 7.4): 3.234354
• Log P: 3.234425
• 摩尔折射率: 103.5341 cm^3
• 极化性: 39.241196 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: 2
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.87
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5