4-methyl-2-{[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}phenol

• ChemBase编号: 679790
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: C(=O)(C1CN(Cc2c(ccc(c2)C)O)CCC1)N1CCCC1
• Canonical SMILES: Cc1ccc(c(c1)CN1CCCC(C1)C(=O)N1CCCC1)O
• InChI: InChI=1S/C18H26N2O2/c1-14-6-7-17(21)16(11-14)13-19-8-4-5-15(12-19)18(22)20-9-2-3-10-20/h6-7,11,15,21H,2-5,8-10,12-13H2,1H3
• InChIKey: LPEYRWKBXLDRHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-{[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 4-methyl-2-{[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}phenol
• 别名: 4-methyl-2-{[3-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.640631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.993863
• LogD (pH = 7.4): 0.24428737
• Log P: 1.3124812
• 摩尔折射率: 89.0073 cm^3
• 极化性: 34.226982 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -2.82
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 3