4-{3-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-2,6-dimethylpyrimidine

• ChemBase编号: 396962
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1nc(cn1CC1CN(C(=O)c2nc(nc(c2)C)C)CCC1)C1CCCC1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCCC(C1)Cn1nnc(c1)C1CCCC1
• InChI: InChI=1S/C20H28N6O/c1-14-10-18(22-15(2)21-14)20(27)25-9-5-6-16(11-25)12-26-13-19(23-24-26)17-7-3-4-8-17/h10,13,16-17H,3-9,11-12H2,1-2H3
• InChIKey: FVPTWTDVWBUPRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-2,6-dimethylpyrimidine
• IUPAC传统名: 4-{3-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-2,6-dimethylpyrimidine
• 别名: 4-({3-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)-2,6-dimethylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2886982
• LogD (pH = 7.4): 2.2888052
• Log P: 2.2888067
• 摩尔折射率: 115.1313 cm^3
• 极化性: 39.17332 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: 1.83
• LOG S: -3.45
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4