2-[(3-methoxyphenyl)sulfanyl]-1-[2-(pyridin-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 647862
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: N1(C(=O)CSc2cc(OC)ccc2)C(c2ncccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)SCC(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C19H22N2O2S/c1-23-15-7-6-8-16(13-15)24-14-19(22)21-12-5-3-10-18(21)17-9-2-4-11-20-17/h2,4,6-9,11,13,18H,3,5,10,12,14H2,1H3
• InChIKey: XZFAFOIQHJQKOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.750036
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8871725
• LogD (pH = 7.4): 2.9012628
• Log P: 2.9014456
• 摩尔折射率: 96.9487 cm^3
• 极化性: 37.954296 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -2.98
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5