2-(methylsulfanyl)-5-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 664373
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: c1(ncc(CN2CC(OCc3cnccc3)CCC2)cn1)SC
• Canonical SMILES: CSc1ncc(cn1)CN1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C17H22N4OS/c1-23-17-19-9-15(10-20-17)11-21-7-3-5-16(12-21)22-13-14-4-2-6-18-8-14/h2,4,6,8-10,16H,3,5,7,11-13H2,1H3
• InChIKey: KSQDCQJUBMUHEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-5-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(methylsulfanyl)-5-{[3-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-(methylthio)-5-{[3-(3-pyridinylmethoxy)-1-piperidinyl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5983891
• LogD (pH = 7.4): 2.0522583
• Log P: 2.223525
• 摩尔折射率: 94.6803 cm^3
• 极化性: 36.523468 Å^3
• 极化表面积: 51.14 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: 5
• 质子供体: 0
• Log P: 1.27
• LOG S: -0.39
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 6