1-{1-[3-(piperidin-4-ylmethyl)benzoyl]piperidin-4-yl}piperidin-4-ol

• ChemBase编号: 744748
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: C(=O)(N1CCC(N2CCC(CC2)O)CC1)c1cc(CC2CCNCC2)ccc1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)c1cccc(c1)CC1CCNCC1
• InChI: InChI=1S/C23H35N3O2/c27-22-8-14-25(15-9-22)21-6-12-26(13-7-21)23(28)20-3-1-2-19(17-20)16-18-4-10-24-11-5-18/h1-3,17-18,21-22,24,27H,4-16H2
• InChIKey: HCZZJXIWJDWVQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-(piperidin-4-ylmethyl)benzoyl]piperidin-4-yl}piperidin-4-ol
• IUPAC传统名: 1-{1-[3-(piperidin-4-ylmethyl)benzoyl]piperidin-4-yl}piperidin-4-ol
• 别名: 1'-[3-(4-piperidinylmethyl)benzoyl]-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179264
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -5.2909236
• LogD (pH = 7.4): -3.2644782
• Log P: 1.1657375
• 摩尔折射率: 114.1272 cm^3
• 极化性: 44.034756 Å^3
• 极化表面积: 55.81 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: 2
• Log P: 0.89
• LOG S: -2.77
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4