2-(methylsulfanyl)-3-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]pyridine

• ChemBase编号: 397022
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: C(=O)(N1CC(OCc2cnccc2)CCC1)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C18H21N3O2S/c1-24-17-16(7-3-9-20-17)18(22)21-10-4-6-15(12-21)23-13-14-5-2-8-19-11-14/h2-3,5,7-9,11,15H,4,6,10,12-13H2,1H3
• InChIKey: ZWBBSILHDIHTLA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1412065
• LogD (pH = 7.4): 2.2008014
• Log P: 2.20163
• 摩尔折射率: 96.5557 cm^3
• 极化性: 36.874573 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 1.12
• LOG S: -1.36
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5