1-{3-[({[4-(methylsulfanyl)phenyl]methyl}amino)methyl]pyridin-2-yl}piperidin-3-ol

• ChemBase编号: 502983
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: N1(c2c(CNCc3ccc(SC)cc3)cccn2)CC(O)CCC1
• Canonical SMILES: CSc1ccc(cc1)CNCc1cccnc1N1CCCC(C1)O
• InChI: InChI=1S/C19H25N3OS/c1-24-18-8-6-15(7-9-18)12-20-13-16-4-2-10-21-19(16)22-11-3-5-17(23)14-22/h2,4,6-10,17,20,23H,3,5,11-14H2,1H3
• InChIKey: OLIAYUQAFNEYAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[({[4-(methylsulfanyl)phenyl]methyl}amino)methyl]pyridin-2-yl}piperidin-3-ol
• IUPAC传统名: 1-{3-[({[4-(methylsulfanyl)phenyl]methyl}amino)methyl]pyridin-2-yl}piperidin-3-ol
• 别名: 1-[3-({[4-(methylthio)benzyl]amino}methyl)-2-pyridinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.869815
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3998621
• LogD (pH = 7.4): 2.1461897
• Log P: 3.1445763
• 摩尔折射率: 102.7662 cm^3
• 极化性: 39.35852 Å^3
• 极化表面积: 48.39 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: 2
• Log P: 2.19
• LOG S: -3.9
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 5