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

• ChemBase编号: 598524
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C1(C(=O)NC2CC2)CN(C2CCN(c3cc4c(OCO4)cc3)CC2)CCN1
• Canonical SMILES: O=C(C1NCCN(C1)C1CCN(CC1)c1ccc2c(c1)OCO2)NC1CC1
• InChI: InChI=1S/C20H28N4O3/c25-20(22-14-1-2-14)17-12-24(10-7-21-17)15-5-8-23(9-6-15)16-3-4-18-19(11-16)27-13-26-18/h3-4,11,14-15,17,21H,1-2,5-10,12-13H2,(H,22,25)
• InChIKey: KORBAILPIRYYEG-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]-N-cyclopropylpiperazine-2-carboxamide
• IUPAC传统名: 4-[1-(2H-1,3-benzodioxol-5-yl)piperidin-4-yl]-N-cyclopropylpiperazine-2-carboxamide
• 别名: 4-[1-(1,3-benzodioxol-5-yl)-4-piperidinyl]-N-cyclopropyl-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.418544
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.430956
• LogD (pH = 7.4): -0.8459631
• Log P: 0.7676385
• 摩尔折射率: 102.22 cm^3
• 极化性: 39.957737 Å^3
• 极化表面积: 66.07 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: 1.18
• LOG S: -2.92
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 4