5-[4-(2-phenylethyl)piperidine-1-carbonyl]-2-(thiophen-3-yl)pyridine

• ChemBase编号: 843042
• 分子式: C23H24N2OS
• 平均质量: 376.51446
• 单一同位素质量: 376.1609344
• SMILES: C(=O)(N1CCC(CC1)CCc1ccccc1)c1cnc(c2cscc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)c1cscc1)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C23H24N2OS/c26-23(20-8-9-22(24-16-20)21-12-15-27-17-21)25-13-10-19(11-14-25)7-6-18-4-2-1-3-5-18/h1-5,8-9,12,15-17,19H,6-7,10-11,13-14H2
• InChIKey: MNKIEUUPHVYRII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-phenylethyl)piperidine-1-carbonyl]-2-(thiophen-3-yl)pyridine
• IUPAC传统名: 5-[4-(2-phenylethyl)piperidine-1-carbonyl]-2-(thiophen-3-yl)pyridine
• 别名: 5-{[4-(2-phenylethyl)piperidin-1-yl]carbonyl}-2-(3-thienyl)pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.0267153
• LogD (pH = 7.4): 5.0274014
• Log P: 5.02741
• 摩尔折射率: 110.6305 cm^3
• 极化性: 43.578827 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.16
• LOG S: -5.5
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 5