2-methoxy-3-{4-[(4-phenyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 794165
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1nc(cn1CC1CCN(C(=O)c2c(nccc2)OC)CC1)c1ccccc1
• Canonical SMILES: COc1ncccc1C(=O)N1CCC(CC1)Cn1nnc(c1)c1ccccc1
• InChI: InChI=1S/C21H23N5O2/c1-28-20-18(8-5-11-22-20)21(27)25-12-9-16(10-13-25)14-26-15-19(23-24-26)17-6-3-2-4-7-17/h2-8,11,15-16H,9-10,12-14H2,1H3
• InChIKey: VHMNBFXCPAHJDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8408303
• LogD (pH = 7.4): 2.8408945
• Log P: 2.8408952
• 摩尔折射率: 117.9132 cm^3
• 极化性: 41.50475 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.95
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5