4-{3-[(4-methoxyphenyl)methyl]-5-(1-methylpiperidin-2-yl)-1H-1,2,4-triazol-1-yl}-2-methylpyridine

• ChemBase编号: 750408
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(n(nc(n1)Cc1ccc(cc1)OC)c1cc(ncc1)C)C1N(C)CCCC1
• Canonical SMILES: COc1ccc(cc1)Cc1nn(c(n1)C1CCCCN1C)c1ccnc(c1)C
• InChI: InChI=1S/C22H27N5O/c1-16-14-18(11-12-23-16)27-22(20-6-4-5-13-26(20)2)24-21(25-27)15-17-7-9-19(28-3)10-8-17/h7-12,14,20H,4-6,13,15H2,1-3H3
• InChIKey: USZGFAKTFGHNSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(4-methoxyphenyl)methyl]-5-(1-methylpiperidin-2-yl)-1H-1,2,4-triazol-1-yl}-2-methylpyridine
• IUPAC传统名: 4-{3-[(4-methoxyphenyl)methyl]-5-(1-methylpiperidin-2-yl)-1,2,4-triazol-1-yl}-2-methylpyridine
• 别名: 4-[3-(4-methoxybenzyl)-5-(1-methylpiperidin-2-yl)-1H-1,2,4-triazol-1-yl]-2-methylpyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.70568883
• LogD (pH = 7.4): 2.7274442
• Log P: 3.4821172
• 摩尔折射率: 111.5949 cm^3
• 极化性: 43.111637 Å^3
• 极化表面积: 56.07 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: 3.17
• LOG S: -3.65
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 5