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

• ChemBase编号: 367423
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: n1(c(nnc1C1CCN(Cc2nc(ccc2)C)CC1)CN1CCCC1)C
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C20H30N6/c1-16-6-5-7-18(21-16)14-26-12-8-17(9-13-26)20-23-22-19(24(20)2)15-25-10-3-4-11-25/h5-7,17H,3-4,8-15H2,1-2H3
• InChIKey: AMDNYCNIVNWKFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-({4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 2-methyl-6-({4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• 别名: 2-methyl-6-({4-[4-methyl-5-(pyrrolidin-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): -2.6985624
• LogD (pH = 7.4): 0.3418667
• Log P: 0.8676942
• 摩尔折射率: 106.2284 cm^3
• 极化性: 40.25606 Å^3
• 极化表面积: 50.08 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: 1.32
• LOG S: -0.6
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5