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

• ChemBase编号: 600956
• 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)NC)cccn2)CC1
• Canonical SMILES: CNC(=O)c1cccnc1N1CCC(CC1)n1nnc(c1)C1CCCC1
• InChI: InChI=1S/C19H26N6O/c1-20-19(26)16-7-4-10-21-18(16)24-11-8-15(9-12-24)25-13-17(22-23-25)14-5-2-3-6-14/h4,7,10,13-15H,2-3,5-6,8-9,11-12H2,1H3,(H,20,26)
• InChIKey: XCIOTWANUSEYDR-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]-N-methylpyridine-3-carboxamide
• IUPAC传统名: 2-[4-(4-cyclopentyl-1,2,3-triazol-1-yl)piperidin-1-yl]-N-methylpyridine-3-carboxamide
• 别名: 2-[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)-1-piperidinyl]-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.111594
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0429966
• LogD (pH = 7.4): 2.1873431
• Log P: 2.1895616
• 摩尔折射率: 112.5924 cm^3
• 极化性: 37.588223 Å^3
• 极化表面积: 75.94 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: 1.99
• LOG S: -3.49
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4