1-{3-[4-(3-hydroxypiperidin-1-yl)piperidine-1-carbonyl]phenyl}ethan-1-one

• ChemBase编号: 475969
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C(=O)(N1CCC(N2CC(O)CCC2)CC1)c1cc(C(=O)C)ccc1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)C(=O)c1cccc(c1)C(=O)C
• InChI: InChI=1S/C19H26N2O3/c1-14(22)15-4-2-5-16(12-15)19(24)20-10-7-17(8-11-20)21-9-3-6-18(23)13-21/h2,4-5,12,17-18,23H,3,6-11,13H2,1H3
• InChIKey: UUXBLIIORCWGEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(3-hydroxypiperidin-1-yl)piperidine-1-carbonyl]phenyl}ethan-1-one
• IUPAC传统名: 1-{3-[4-(3-hydroxypiperidin-1-yl)piperidine-1-carbonyl]phenyl}ethanone
• 别名: 1-{3-[(3-hydroxy-1,4'-bipiperidin-1'-yl)carbonyl]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.84432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2064672
• LogD (pH = 7.4): -0.44814155
• Log P: 0.6311544
• 摩尔折射率: 94.2872 cm^3
• 极化性: 36.000786 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.18
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3