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

• ChemBase编号: 858988
• 分子式: C22H34N6
• 平均质量: 382.54556
• 单一同位素质量: 382.28449512
• SMILES: n1(c(nnc1C1CCN(Cc2ncc(cc2)CC)CC1)CN1CCCCC1)C
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C22H34N6/c1-3-18-7-8-20(23-15-18)16-28-13-9-19(10-14-28)22-25-24-21(26(22)2)17-27-11-5-4-6-12-27/h7-8,15,19H,3-6,9-14,16-17H2,1-2H3
• InChIKey: QNBDNPKSRXAWEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1934549
• LogD (pH = 7.4): 1.7110791
• Log P: 2.1388826
• 摩尔折射率: 115.8801 cm^3
• 极化性: 43.941532 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: 2.42
• LOG S: -1.75
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6