3-[2-(piperidin-2-yl)ethyl]-5-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]phenol

• ChemBase编号: 716611
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(C(=O)N2CCCC2)c(c2cc(cc(c2)CCC2NCCCC2)O)nccc1
• Canonical SMILES: Oc1cc(CCC2CCCCN2)cc(c1)c1ncccc1C(=O)N1CCCC1
• InChI: InChI=1S/C23H29N3O2/c27-20-15-17(8-9-19-6-1-2-10-24-19)14-18(16-20)22-21(7-5-11-25-22)23(28)26-12-3-4-13-26/h5,7,11,14-16,19,24,27H,1-4,6,8-10,12-13H2
• InChIKey: WIDHJGILPYFVSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(piperidin-2-yl)ethyl]-5-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]phenol
• IUPAC传统名: 3-[2-(piperidin-2-yl)ethyl]-5-[3-(pyrrolidine-1-carbonyl)pyridin-2-yl]phenol
• 别名: 3-(2-piperidin-2-ylethyl)-5-[3-(pyrrolidin-1-ylcarbonyl)pyridin-2-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.548829
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.16229427
• LogD (pH = 7.4): 0.74823624
• Log P: 2.5363407
• 摩尔折射率: 111.4752 cm^3
• 极化性: 44.087646 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -2.92
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5