4-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}pyrimidin-2-amine

• ChemBase编号: 767411
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: c1(c(cc2c(c1)OCO2)Cl)CN1CCC(c2nc(ncc2)N)CC1
• Canonical SMILES: Nc1nccc(n1)C1CCN(CC1)Cc1cc2OCOc2cc1Cl
• InChI: InChI=1S/C17H19ClN4O2/c18-13-8-16-15(23-10-24-16)7-12(13)9-22-5-2-11(3-6-22)14-1-4-20-17(19)21-14/h1,4,7-8,11H,2-3,5-6,9-10H2,(H2,19,20,21)
• InChIKey: INTWESMEHAWYCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}pyrimidin-2-amine
• IUPAC传统名: 4-{1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}pyrimidin-2-amine
• 别名: 4-{1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.753668
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5523116
• LogD (pH = 7.4): 2.160865
• Log P: 2.4693427
• 摩尔折射率: 92.8708 cm^3
• 极化性: 35.398365 Å^3
• 极化表面积: 73.5 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: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -2.42
• 极化表面积: 73.5 Å^2
• 可自由旋转的化学键: 3