1-{2-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]phenyl}ethan-1-one

• ChemBase编号: 327630
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C(=O)(N1CC(CN2CCCC2)(O)CCC1)c1c(C(=O)C)cccc1
• Canonical SMILES: O=C(c1ccccc1C(=O)C)N1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C19H26N2O3/c1-15(22)16-7-2-3-8-17(16)18(23)21-12-6-9-19(24,14-21)13-20-10-4-5-11-20/h2-3,7-8,24H,4-6,9-14H2,1H3
• InChIKey: SYHNVPBRXCWTPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]phenyl}ethan-1-one
• IUPAC传统名: 1-{2-[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidine-1-carbonyl]phenyl}ethanone
• 别名: 1-(2-{[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]carbonyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.006589
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9840565
• LogD (pH = 7.4): -0.24777387
• Log P: 0.952559
• 摩尔折射率: 94.2858 cm^3
• 极化性: 36.00322 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.78
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4