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

• ChemBase编号: 445688
• 分子式: C19H28N6
• 平均质量: 340.46582
• 单一同位素质量: 340.23754493
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(Cc2cnccc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1cccnc1)CN1CCCC1
• InChI: InChI=1S/C19H28N6/c1-23-18(15-24-9-2-3-10-24)21-22-19(23)17-7-5-11-25(14-17)13-16-6-4-8-20-12-16/h4,6,8,12,17H,2-3,5,7,9-11,13-15H2,1H3
• InChIKey: VAJMGAUOCXLLNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 3-({3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)pyridine
• 别名: 3-({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): -3.5420785
• LogD (pH = 7.4): -0.38595155
• Log P: 0.8107596
• 摩尔折射率: 102.0051 cm^3
• 极化性: 38.489094 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: 0.96
• LOG S: -0.19
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5