4-(2H-1,3-benzodioxol-5-yloxy)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxylic acid

• ChemBase编号: 746788
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: c1(N2CCC(C(=O)O)(Oc3cc4c(OCO4)cc3)CC2)nc(ccn1)C
• Canonical SMILES: Cc1ccnc(n1)N1CCC(CC1)(Oc1ccc2c(c1)OCO2)C(=O)O
• InChI: InChI=1S/C18H19N3O5/c1-12-4-7-19-17(20-12)21-8-5-18(6-9-21,16(22)23)26-13-2-3-14-15(10-13)25-11-24-14/h2-4,7,10H,5-6,8-9,11H2,1H3,(H,22,23)
• InChIKey: RFIGUMYNFOMDCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2H-1,3-benzodioxol-5-yloxy)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2H-1,3-benzodioxol-5-yloxy)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxylic acid
• 别名: 4-(1,3-benzodioxol-5-yloxy)-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0211227
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.40831265
• LogD (pH = 7.4): -1.5072175
• Log P: 0.6725564
• 摩尔折射率: 91.5639 cm^3
• 极化性: 35.10018 Å^3
• 极化表面积: 94.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.01
• 极化表面积: 94.01 Å^2
• 可自由旋转的化学键: 4