2-(phenylsulfanyl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 729310
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: N1(C(=O)CSc2ccccc2)CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1cccnc1)CSc1ccccc1
• InChI: InChI=1S/C19H22N2O2S/c22-19(15-24-18-8-2-1-3-9-18)21-11-5-7-17(13-21)23-14-16-6-4-10-20-12-16/h1-4,6,8-10,12,17H,5,7,11,13-15H2
• InChIKey: RLBHMCXUUQQQEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(phenylsulfanyl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(phenylsulfanyl)-1-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
• 别名: 3-[({1-[(phenylthio)acetyl]-3-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• Acid pKa: 18.822124
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2737632
• LogD (pH = 7.4): 2.3330863
• Log P: 2.3339117
• 摩尔折射率: 97.3751 cm^3
• 极化性: 37.96806 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.59
• LOG S: -2.61
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6