N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(piperidin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 671093
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(ncc(C(=O)NCCC2Oc3c(OC2)cccc3)cc1)N1CCCCC1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCCCC1)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C21H25N3O3/c25-21(16-8-9-20(23-14-16)24-12-4-1-5-13-24)22-11-10-17-15-26-18-6-2-3-7-19(18)27-17/h2-3,6-9,14,17H,1,4-5,10-13,15H2,(H,22,25)
• InChIKey: PJYMUISDLQLPIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(piperidin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-(piperidin-1-yl)pyridine-3-carboxamide
• 别名: N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-piperidin-1-ylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.614934
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.72765
• LogD (pH = 7.4): 2.8160756
• Log P: 2.8173375
• 摩尔折射率: 104.3423 cm^3
• 极化性: 39.472336 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.92
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 5