{1-[2-(methylsulfanyl)pyridine-3-carbonyl]-3-(2-phenoxyethyl)piperidin-3-yl}methanol

• ChemBase编号: 419096
• 分子式: C21H26N2O3S
• 平均质量: 386.50774
• 单一同位素质量: 386.1664137
• SMILES: C(=O)(N1CC(CO)(CCOc2ccccc2)CCC1)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)N1CCCC(C1)(CO)CCOc1ccccc1
• InChI: InChI=1S/C21H26N2O3S/c1-27-19-18(9-5-12-22-19)20(25)23-13-6-10-21(15-23,16-24)11-14-26-17-7-3-2-4-8-17/h2-5,7-9,12,24H,6,10-11,13-16H2,1H3
• InChIKey: MLISQSRVNBXAOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-(methylsulfanyl)pyridine-3-carbonyl]-3-(2-phenoxyethyl)piperidin-3-yl}methanol
• IUPAC传统名: {1-[2-(methylsulfanyl)pyridine-3-carbonyl]-3-(2-phenoxyethyl)piperidin-3-yl}methanol
• 别名: [1-{[2-(methylthio)-3-pyridinyl]carbonyl}-3-(2-phenoxyethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.06645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.930575
• LogD (pH = 7.4): 2.9308474
• Log P: 2.9308507
• 摩尔折射率: 109.4213 cm^3
• 极化性: 42.064373 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -4.78
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 6