1-{2-[4-(4-hydroxypiperidin-1-yl)piperidine-1-carbonyl]phenyl}ethan-1-one

• ChemBase编号: 847348
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: C(=O)(c1c(C(=O)C)cccc1)N1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)c1ccccc1C(=O)C
• InChI: InChI=1S/C19H26N2O3/c1-14(22)17-4-2-3-5-18(17)19(24)21-10-6-15(7-11-21)20-12-8-16(23)9-13-20/h2-5,15-16,23H,6-13H2,1H3
• InChIKey: FZVPOMOXIUOXPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(4-hydroxypiperidin-1-yl)piperidine-1-carbonyl]phenyl}ethan-1-one
• IUPAC传统名: 1-{2-[4-(4-hydroxypiperidin-1-yl)piperidine-1-carbonyl]phenyl}ethanone
• 别名: 1-{2-[(4-hydroxy-1,4'-bipiperidin-1'-yl)carbonyl]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 15.00305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5579724
• LogD (pH = 7.4): -0.7871396
• Log P: 0.17375147
• 摩尔折射率: 94.508 cm^3
• 极化性: 36.003242 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: -0.92
• LOG S: -2.13
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3