2-[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-6-methylpyridine-3-carboxamide

• ChemBase编号: 793280
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1n(cc(n1)C1CCCC1)C1CCN(c2c(C(=O)N)ccc(n2)C)CC1
• Canonical SMILES: Cc1ccc(c(n1)N1CCC(CC1)n1nnc(c1)C1CCCC1)C(=O)N
• InChI: InChI=1S/C19H26N6O/c1-13-6-7-16(18(20)26)19(21-13)24-10-8-15(9-11-24)25-12-17(22-23-25)14-4-2-3-5-14/h6-7,12,14-15H,2-5,8-11H2,1H3,(H2,20,26)
• InChIKey: ZKVKZMLWQXRBLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-6-methylpyridine-3-carboxamide
• IUPAC传统名: 2-[4-(4-cyclopentyl-1,2,3-triazol-1-yl)piperidin-1-yl]-6-methylpyridine-3-carboxamide
• 别名: 2-[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-1-piperidinyl]-6-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.053846
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5493349
• LogD (pH = 7.4): 2.0832472
• Log P: 2.0972557
• 摩尔折射率: 112.2872 cm^3
• 极化性: 37.513428 Å^3
• 极化表面积: 89.93 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: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.65
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 4