4-[(4-{2,5-dimethyl-3-[(3-methylpiperidin-1-yl)methyl]phenyl}-1H-1,2,3-triazol-1-yl)methyl]pyridine

• ChemBase编号: 697434
• 分子式: C23H29N5
• 平均质量: 375.50986
• 单一同位素质量: 375.24229595
• SMILES: c1(nnn(c1)Cc1ccncc1)c1c(c(CN2CC(CCC2)C)cc(c1)C)C
• Canonical SMILES: CC1CCCN(C1)Cc1cc(C)cc(c1C)c1nnn(c1)Cc1ccncc1
• InChI: InChI=1S/C23H29N5/c1-17-5-4-10-27(13-17)15-21-11-18(2)12-22(19(21)3)23-16-28(26-25-23)14-20-6-8-24-9-7-20/h6-9,11-12,16-17H,4-5,10,13-15H2,1-3H3
• InChIKey: VPNJYJFXZNTJEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1548438
• LogD (pH = 7.4): 2.4418368
• Log P: 4.743685
• 摩尔折射率: 125.777 cm^3
• 极化性: 44.935726 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 3.6
• LOG S: -2.7
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5