2,6-dimethyl-4-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine

• ChemBase编号: 485279
• 分子式: C21H32N6
• 平均质量: 368.51898
• 单一同位素质量: 368.26884505
• SMILES: n1(c(nnc1C1CCN(c2cc(nc(c2)C)C)CC1)CN1CCCCC1)C
• Canonical SMILES: Cc1cc(cc(n1)C)N1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C21H32N6/c1-16-13-19(14-17(2)22-16)27-11-7-18(8-12-27)21-24-23-20(25(21)3)15-26-9-5-4-6-10-26/h13-14,18H,4-12,15H2,1-3H3
• InChIKey: GNYQGEJTGOKGNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 2,6-dimethyl-4-{4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine
• 别名: 2,6-dimethyl-4-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8519033
• LogD (pH = 7.4): -0.22319414
• Log P: 1.5288082
• 摩尔折射率: 111.829 cm^3
• 极化性: 41.631035 Å^3
• 极化表面积: 50.08 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: 2.86
• LOG S: -3.32
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4