3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(piperidin-4-yl)piperidine

• ChemBase编号: 326214
• 分子式: C19H34N6
• 平均质量: 346.51346
• 单一同位素质量: 346.28449512
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(C2CCNCC2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C1CCNCC1)CN1CCCCC1
• InChI: InChI=1S/C19H34N6/c1-23-18(15-24-11-3-2-4-12-24)21-22-19(23)16-6-5-13-25(14-16)17-7-9-20-10-8-17/h16-17,20H,2-15H2,1H3
• InChIKey: NAKGJQMYFHGXQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(piperidin-4-yl)piperidine
• IUPAC传统名: 3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(piperidin-4-yl)piperidine
• 别名: 3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.353223
• LogD (pH = 7.4): -2.875967
• Log P: 0.39228576
• 摩尔折射率: 104.3068 cm^3
• 极化性: 39.803234 Å^3
• 极化表面积: 49.22 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: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.21
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 4