2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]pyridine-4-carboxamide

• ChemBase编号: 647979
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(N2CCN(Cc3cc4c(OCCO4)cc3)CC2)cc(C(=O)N)ccn1
• Canonical SMILES: NC(=O)c1ccnc(c1)N1CCN(CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H22N4O3/c20-19(24)15-3-4-21-18(12-15)23-7-5-22(6-8-23)13-14-1-2-16-17(11-14)26-10-9-25-16/h1-4,11-12H,5-10,13H2,(H2,20,24)
• InChIKey: DJXMAJKGISXVRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]pyridine-4-carboxamide
• IUPAC传统名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]pyridine-4-carboxamide
• 别名: 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.853501
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.08934911
• LogD (pH = 7.4): 1.2568061
• Log P: 1.3934402
• 摩尔折射率: 99.3417 cm^3
• 极化性: 37.32049 Å^3
• 极化表面积: 80.92 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: 1
• Log P: 1.44
• LOG S: -3.02
• 极化表面积: 80.92 Å^2
• 可自由旋转的化学键: 4