5-{3-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-4-methylpyrimidine

• ChemBase编号: 454848
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: C(=O)(N1CC(Cn2nnc(c2)C2CCCC2)CCC1)c1c(ncnc1)C
• Canonical SMILES: O=C(c1cncnc1C)N1CCCC(C1)Cn1nnc(c1)C1CCCC1
• InChI: InChI=1S/C19H26N6O/c1-14-17(9-20-13-21-14)19(26)24-8-4-5-15(10-24)11-25-12-18(22-23-25)16-6-2-3-7-16/h9,12-13,15-16H,2-8,10-11H2,1H3
• InChIKey: MNWWQFIIDVGAFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-4-methylpyrimidine
• IUPAC传统名: 5-{3-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-4-methylpyrimidine
• 别名: 5-({3-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-1-piperidinyl}carbonyl)-4-methylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6383997
• LogD (pH = 7.4): 1.6384256
• Log P: 1.638426
• 摩尔折射率: 110.8789 cm^3
• 极化性: 37.40834 Å^3
• 极化表面积: 76.8 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: 0
• Log P: 1.33
• LOG S: -2.92
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4