3-[4-(benzyloxy)piperidine-1-carbonyl]-2-(methylsulfanyl)pyridine

• ChemBase编号: 477478
• 分子式: C19H22N2O2S
• 平均质量: 342.45518
• 单一同位素质量: 342.14019895
• SMILES: C(=O)(c1c(nccc1)SC)N1CCC(CC1)OCc1ccccc1
• Canonical SMILES: CSc1ncccc1C(=O)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C19H22N2O2S/c1-24-18-17(8-5-11-20-18)19(22)21-12-9-16(10-13-21)23-14-15-6-3-2-4-7-15/h2-8,11,16H,9-10,12-14H2,1H3
• InChIKey: HULOAHKZKGUIGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(benzyloxy)piperidine-1-carbonyl]-2-(methylsulfanyl)pyridine
• IUPAC传统名: 3-[4-(benzyloxy)piperidine-1-carbonyl]-2-(methylsulfanyl)pyridine
• 别名: 3-{[4-(benzyloxy)-1-piperidinyl]carbonyl}-2-(methylthio)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9616237
• LogD (pH = 7.4): 2.9618962
• Log P: 2.9618998
• 摩尔折射率: 98.9334 cm^3
• 极化性: 37.770466 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: 2.68
• LOG S: -3.99
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5