N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 595328
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: C1(C(=O)NC2CC2)NCCN(C1)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(C1NCCN(C1)Cc1ccc2c(c1)OCCO2)NC1CC1
• InChI: InChI=1S/C17H23N3O3/c21-17(19-13-2-3-13)14-11-20(6-5-18-14)10-12-1-4-15-16(9-12)23-8-7-22-15/h1,4,9,13-14,18H,2-3,5-8,10-11H2,(H,19,21)
• InChIKey: DRHMFNYECREKEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazine-2-carboxamide
• 别名: N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.878362
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9998293
• LogD (pH = 7.4): -0.25090754
• Log P: 0.46408433
• 摩尔折射率: 86.0735 cm^3
• 极化性: 34.018208 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: 0.39
• LOG S: -1.85
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 4