2-(1-{[1-(3,4-dimethylbenzoyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)pyridine

• ChemBase编号: 330452
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(nnn(c1)CC1CN(C(=O)c2cc(c(cc2)C)C)CCC1)c1ncccc1
• Canonical SMILES: O=C(c1ccc(c(c1)C)C)N1CCCC(C1)Cn1nnc(c1)c1ccccn1
• InChI: InChI=1S/C22H25N5O/c1-16-8-9-19(12-17(16)2)22(28)26-11-5-6-18(13-26)14-27-15-21(24-25-27)20-7-3-4-10-23-20/h3-4,7-10,12,15,18H,5-6,11,13-14H2,1-2H3
• InChIKey: WKHQELDUNRXXGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8583515
• LogD (pH = 7.4): 3.8583586
• Log P: 3.8583589
• 摩尔折射率: 120.7481 cm^3
• 极化性: 42.60735 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 2.99
• LOG S: -4.49
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 7