2-({5-[4-(2-phenylethyl)piperidine-1-carbonyl]pyridin-2-yl}amino)butan-1-ol

• ChemBase编号: 435963
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C(=O)(N1CCC(CC1)CCc1ccccc1)c1cnc(NC(CO)CC)cc1
• Canonical SMILES: CCC(Nc1ccc(cn1)C(=O)N1CCC(CC1)CCc1ccccc1)CO
• InChI: InChI=1S/C23H31N3O2/c1-2-21(17-27)25-22-11-10-20(16-24-22)23(28)26-14-12-19(13-15-26)9-8-18-6-4-3-5-7-18/h3-7,10-11,16,19,21,27H,2,8-9,12-15,17H2,1H3,(H,24,25)
• InChIKey: WSWIZKMQGJEMBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.106026
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4151511
• LogD (pH = 7.4): 3.5284529
• Log P: 3.5301235
• 摩尔折射率: 114.5029 cm^3
• 极化性: 43.068565 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: 3.57
• LOG S: -5.03
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 8