5-({4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}methyl)-2-methoxybenzoic acid

• ChemBase编号: 850682
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CCC(N2CC(CO)CCC2)CC1)OC
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)Cc1ccc(c(c1)C(=O)O)OC
• InChI: InChI=1S/C20H30N2O4/c1-26-19-5-4-15(11-18(19)20(24)25)12-21-9-6-17(7-10-21)22-8-2-3-16(13-22)14-23/h4-5,11,16-17,23H,2-3,6-10,12-14H2,1H3,(H,24,25)
• InChIKey: ZKJVJPIFGIJRBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}methyl)-2-methoxybenzoic acid
• IUPAC传统名: 5-({4-[3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}methyl)-2-methoxybenzoic acid
• 别名: 5-{[3-(hydroxymethyl)-1,4'-bipiperidin-1'-yl]methyl}-2-methoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.203793
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.6226902
• LogD (pH = 7.4): -1.5367633
• Log P: -1.4893882
• 摩尔折射率: 102.2147 cm^3
• 极化性: 39.486366 Å^3
• 极化表面积: 73.24 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: 6
• 质子供体: 2
• Log P: 1.41
• LOG S: -3.05
• 极化表面积: 73.24 Å^2
• 可自由旋转的化学键: 6