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

• ChemBase编号: 546372
• 分子式: C18H19N3O5
• 平均质量: 357.36056
• 单一同位素质量: 357.13247072
• SMILES: n1c(N2CCC(C(=O)O)(Oc3cc4c(OCO4)cc3)CC2)ccnc1C
• Canonical SMILES: Cc1nccc(n1)N1CCC(CC1)(Oc1ccc2c(c1)OCO2)C(=O)O
• InChI: InChI=1S/C18H19N3O5/c1-12-19-7-4-16(20-12)21-8-5-18(6-9-21,17(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: YQYYYAKZXAWXHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0357196
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 0.11920346
• LogD (pH = 7.4): -0.7975783
• Log P: 0.16037929
• 摩尔折射率: 91.9643 cm^3
• 极化性: 35.097363 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: 1.67
• LOG S: -2.84
• 极化表面积: 94.01 Å^2
• 可自由旋转的化学键: 4