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

• ChemBase编号: 855475
• 分子式: C21H32N6
• 平均质量: 368.51898
• 单一同位素质量: 368.26884505
• SMILES: n1nc(cn1CC1CCN(C2CCN(CC2)CCC)CC1)c1cnccc1
• Canonical SMILES: CCCN1CCC(CC1)N1CCC(CC1)Cn1nnc(c1)c1cccnc1
• InChI: InChI=1S/C21H32N6/c1-2-10-25-11-7-20(8-12-25)26-13-5-18(6-14-26)16-27-17-21(23-24-27)19-4-3-9-22-15-19/h3-4,9,15,17-18,20H,2,5-8,10-14,16H2,1H3
• InChIKey: LOQXCDVJQMALEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.3477044
• LogD (pH = 7.4): -0.87649935
• Log P: 2.2291768
• 摩尔折射率: 120.9185 cm^3
• 极化性: 43.646484 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.54
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6