3-methyl-1-{1-[2-(pyrrolidin-1-yl)benzoyl]piperidin-4-yl}butan-1-ol

• ChemBase编号: 552582
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: c1(C(=O)N2CCC(C(CC(C)C)O)CC2)c(N2CCCC2)cccc1
• Canonical SMILES: CC(CC(C1CCN(CC1)C(=O)c1ccccc1N1CCCC1)O)C
• InChI: InChI=1S/C21H32N2O2/c1-16(2)15-20(24)17-9-13-23(14-10-17)21(25)18-7-3-4-8-19(18)22-11-5-6-12-22/h3-4,7-8,16-17,20,24H,5-6,9-15H2,1-2H3
• InChIKey: DKPWARPYWKWXOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{1-[2-(pyrrolidin-1-yl)benzoyl]piperidin-4-yl}butan-1-ol
• IUPAC传统名: 3-methyl-1-{1-[2-(pyrrolidin-1-yl)benzoyl]piperidin-4-yl}butan-1-ol
• 别名: 3-methyl-1-{1-[2-(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): 3.2339454
• LogD (pH = 7.4): 3.234419
• Log P: 3.234425
• 摩尔折射率: 103.5341 cm^3
• 极化性: 39.243176 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: 2.03
• LOG S: -3.45
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5