1-{[5-(2,5-dimethoxyphenyl)-2-hydroxyphenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 751283
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(cc(c2c(ccc(c2)OC)OC)ccc1O)CN1CC(C(=O)N)CCC1
• Canonical SMILES: COc1ccc(cc1c1ccc(c(c1)CN1CCCC(C1)C(=O)N)O)OC
• InChI: InChI=1S/C21H26N2O4/c1-26-17-6-8-20(27-2)18(11-17)14-5-7-19(24)16(10-14)13-23-9-3-4-15(12-23)21(22)25/h5-8,10-11,15,24H,3-4,9,12-13H2,1-2H3,(H2,22,25)
• InChIKey: YDSBHNYKEUXATI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(2,5-dimethoxyphenyl)-2-hydroxyphenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{[5-(2,5-dimethoxyphenyl)-2-hydroxyphenyl]methyl}piperidine-3-carboxamide
• 别名: 1-[(4-hydroxy-2',5'-dimethoxy-3-biphenylyl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 8.027036
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.93701524
• LogD (pH = 7.4): 0.44952407
• Log P: 1.0868627
• 摩尔折射率: 104.6943 cm^3
• 极化性: 41.806942 Å^3
• 极化表面积: 85.02 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: 2
• Log P: 2.32
• LOG S: -1.79
• 极化表面积: 85.02 Å^2
• 可自由旋转的化学键: 4