1-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}-2-(pyridin-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 772030
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: N1(C(=O)CSc2ncccc2)CC(CCc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CCC1CCCN(C1)C(=O)CSc1ccccn1
• InChI: InChI=1S/C21H26N2O2S/c1-25-19-11-9-17(10-12-19)7-8-18-5-4-14-23(15-18)21(24)16-26-20-6-2-3-13-22-20/h2-3,6,9-13,18H,4-5,7-8,14-16H2,1H3
• InChIKey: NJPVKWRDVODHTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}-2-(pyridin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{3-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl}-2-(pyridin-2-ylsulfanyl)ethanone
• 别名: 2-[(2-{3-[2-(4-methoxyphenyl)ethyl]-1-piperidinyl}-2-oxoethyl)thio]pyridine

理论计算性质

JChem

• Acid pKa: 18.789022
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8630688
• LogD (pH = 7.4): 3.86588
• Log P: 3.865916
• 摩尔折射率: 107.1951 cm^3
• 极化性: 41.58118 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.07
• LOG S: -4.83
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6