4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-N-cyclopropylpiperazine-2-carboxamide

• ChemBase编号: 829336
• 分子式: C16H20ClN3O3
• 平均质量: 337.8013
• 单一同位素质量: 337.1193192
• SMILES: C1(C(=O)NC2CC2)NCCN(Cc2c(cc3c(c2)OCO3)Cl)C1
• Canonical SMILES: O=C(C1NCCN(C1)Cc1cc2OCOc2cc1Cl)NC1CC1
• InChI: InChI=1S/C16H20ClN3O3/c17-12-6-15-14(22-9-23-15)5-10(12)7-20-4-3-18-13(8-20)16(21)19-11-1-2-11/h5-6,11,13,18H,1-4,7-9H2,(H,19,21)
• InChIKey: BPHPLEOBQPNOAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-N-cyclopropylpiperazine-2-carboxamide
• IUPAC传统名: 4-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-N-cyclopropylpiperazine-2-carboxamide
• 别名: 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-N-cyclopropyl-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.110379
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0845752
• LogD (pH = 7.4): 0.6293824
• Log P: 1.1782299
• 摩尔折射率: 85.6878 cm^3
• 极化性: 34.08141 Å^3
• 极化表面积: 62.83 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: 5
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.78
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 4