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

• ChemBase编号: 670444
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1nc(cn1CC1CCN(C(=O)c2cnc(nc2)C)CC1)C1CCCC1
• Canonical SMILES: O=C(c1cnc(nc1)C)N1CCC(CC1)Cn1nnc(c1)C1CCCC1
• InChI: InChI=1S/C19H26N6O/c1-14-20-10-17(11-21-14)19(26)24-8-6-15(7-9-24)12-25-13-18(22-23-25)16-4-2-3-5-16/h10-11,13,15-16H,2-9,12H2,1H3
• InChIKey: OEBCAHPFIZRZHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6556259
• LogD (pH = 7.4): 1.6556478
• Log P: 1.6556481
• 摩尔折射率: 111.0106 cm^3
• 极化性: 37.331093 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: 0.84
• LOG S: -2.5
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4