4-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-1-methylpiperazine-2-carboxylic acid

• ChemBase编号: 325833
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: C1(CN(C2CCN(c3cc4c(OCO4)cc3)CC2)CCN1C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)C1CCN(CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C18H25N3O4/c1-19-8-9-21(11-15(19)18(22)23)13-4-6-20(7-5-13)14-2-3-16-17(10-14)25-12-24-16/h2-3,10,13,15H,4-9,11-12H2,1H3,(H,22,23)
• InChIKey: SFHCLFGFYWSVPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-1-methylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-1-methylpiperazine-2-carboxylic acid
• 别名: 4-[1-(1,3-benzodioxol-5-yl)piperidin-4-yl]-1-methylpiperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.7226043
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.475354
• LogD (pH = 7.4): -1.4658513
• Log P: -1.4624853
• 摩尔折射率: 93.5846 cm^3
• 极化性: 36.32308 Å^3
• 极化表面积: 65.48 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: 6
• 质子供体: 1
• Log P: 1.15
• LOG S: -4.79
• 极化表面积: 65.48 Å^2
• 可自由旋转的化学键: 3