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

• ChemBase编号: 660630
• 分子式: C20H30N6
• 平均质量: 354.4924
• 单一同位素质量: 354.25319499
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(Cc2nc(ccc2)C)CCC1)C
• Canonical SMILES: Cc1cccc(n1)CN1CCCC(C1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C20H30N6/c1-16-7-5-9-18(21-16)14-26-12-6-8-17(13-26)20-23-22-19(24(20)2)15-25-10-3-4-11-25/h5,7,9,17H,3-4,6,8,10-15H2,1-2H3
• InChIKey: UXSHQIOFTKESNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-({3-[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-({3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• 别名: 2-methyl-6-({3-[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): -2.7495182
• LogD (pH = 7.4): 0.35716537
• Log P: 1.0236017
• 摩尔折射率: 106.0744 cm^3
• 极化性: 40.25576 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: 1.42
• LOG S: -0.69
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5