1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-4-(1H-imidazol-1-ylmethyl)piperidine

• ChemBase编号: 476840
• 分子式: C19H27N3O2S
• 平均质量: 361.50158
• 单一同位素质量: 361.18239812
• SMILES: c1(c(cc(c(c1)OC)SC)OC)CN1CCC(Cn2cncc2)CC1
• Canonical SMILES: COc1cc(SC)c(cc1CN1CCC(CC1)Cn1cncc1)OC
• InChI: InChI=1S/C19H27N3O2S/c1-23-17-11-19(25-3)18(24-2)10-16(17)13-21-7-4-15(5-8-21)12-22-9-6-20-14-22/h6,9-11,14-15H,4-5,7-8,12-13H2,1-3H3
• InChIKey: OMCCIHRUPLHIDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-4-(1H-imidazol-1-ylmethyl)piperidine
• IUPAC传统名: 1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}-4-(imidazol-1-ylmethyl)piperidine
• 别名: 1-[2,5-dimethoxy-4-(methylthio)benzyl]-4-(1H-imidazol-1-ylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.10692038
• LogD (pH = 7.4): 1.9660579
• Log P: 2.6032064
• 摩尔折射率: 104.4765 cm^3
• 极化性: 40.265373 Å^3
• 极化表面积: 39.52 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: 0
• Log P: 2.49
• LOG S: -2.95
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7