(3R,4R)-4-amino-1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}piperidin-3-ol

• ChemBase编号: 612852
• 分子式: C15H24N2O3S
• 平均质量: 312.42766
• 单一同位素质量: 312.15076364
• SMILES: c1(c(cc(c(c1)OC)SC)OC)CN1C[C@H]([C@@H](CC1)N)O
• Canonical SMILES: COc1cc(SC)c(cc1CN1CC[C@H]([C@@H](C1)O)N)OC
• InChI: InChI=1S/C15H24N2O3S/c1-19-13-7-15(21-3)14(20-2)6-10(13)8-17-5-4-11(16)12(18)9-17/h6-7,11-12,18H,4-5,8-9,16H2,1-3H3/t11-,12-/m1/s1
• InChIKey: ZNJKDHIMNRQWCF-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-amino-1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-amino-1-{[2,5-dimethoxy-4-(methylsulfanyl)phenyl]methyl}piperidin-3-ol
• 别名: (3R*,4R*)-4-amino-1-[2,5-dimethoxy-4-(methylthio)benzyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.23859
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.924973
• LogD (pH = 7.4): -1.58766
• Log P: 0.74840033
• 摩尔折射率: 86.7649 cm^3
• 极化性: 34.24281 Å^3
• 极化表面积: 67.95 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: 5
• 质子供体: 2
• Log P: 0.86
• LOG S: -1.21
• 极化表面积: 67.95 Å^2
• 可自由旋转的化学键: 5