N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide

• ChemBase编号: 641423
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1(c2cc(C(=O)N(C3CCN(CC3)C)CCCOC)ccn2)cnnc1
• Canonical SMILES: COCCCN(C(=O)c1ccnc(c1)n1cnnc1)C1CCN(CC1)C
• InChI: InChI=1S/C18H26N6O2/c1-22-9-5-16(6-10-22)24(8-3-11-26-2)18(25)15-4-7-19-17(12-15)23-13-20-21-14-23/h4,7,12-14,16H,3,5-6,8-11H2,1-2H3
• InChIKey: QQPRKQQAQRKOHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)-2-(4H-1,2,4-triazol-4-yl)pyridine-4-carboxamide
• IUPAC传统名: N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)-2-(1,2,4-triazol-4-yl)pyridine-4-carboxamide
• 别名: N-(3-methoxypropyl)-N-(1-methyl-4-piperidinyl)-2-(4H-1,2,4-triazol-4-yl)isonicotinamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.3241816
• LogD (pH = 7.4): -1.5619379
• Log P: -0.50947344
• 摩尔折射率: 112.611 cm^3
• 极化性: 37.730076 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.9
• LOG S: -2.35
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 7