2,2-dimethyl-3-({5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-yl}amino)propan-1-ol

• ChemBase编号: 638310
• 分子式: C24H33N3O2
• 平均质量: 395.53772
• 单一同位素质量: 395.25727731
• SMILES: C(=O)(N1CCC(CC1)CCc1ccccc1)c1cnc(NCC(CO)(C)C)cc1
• Canonical SMILES: OCC(CNc1ccc(cn1)C(=O)N1CCC(CC1)CCc1ccccc1)(C)C
• InChI: InChI=1S/C24H33N3O2/c1-24(2,18-28)17-26-22-11-10-21(16-25-22)23(29)27-14-12-20(13-15-27)9-8-19-6-4-3-5-7-19/h3-7,10-11,16,20,28H,8-9,12-15,17-18H2,1-2H3,(H,25,26)
• InChIKey: AUYWAKKIFMTRJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-dimethyl-3-({5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-yl}amino)propan-1-ol
• IUPAC传统名: 2,2-dimethyl-3-({5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-yl}amino)propan-1-ol
• 别名: 2,2-dimethyl-3-[(5-{[4-(2-phenylethyl)piperidin-1-yl]carbonyl}pyridin-2-yl)amino]propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.087994
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4955988
• LogD (pH = 7.4): 3.6207857
• Log P: 3.6226609
• 摩尔折射率: 119.1848 cm^3
• 极化性: 44.91161 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.13
• LOG S: -4.76
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 8