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

• ChemBase编号: 361189
• 分子式: C20H36N6
• 平均质量: 360.54004
• 单一同位素质量: 360.30014518
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(C2CCN(CC2)C)CCC1)C
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C20H36N6/c1-23-13-8-18(9-14-23)26-12-6-7-17(15-26)20-22-21-19(24(20)2)16-25-10-4-3-5-11-25/h17-18H,3-16H2,1-2H3
• InChIKey: VJWMTHPMDOVVNY-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-(1-methylpiperidin-4-yl)piperidine
• IUPAC传统名: 3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(1-methylpiperidin-4-yl)piperidine
• 别名: 1'-methyl-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: 0
• LogD (pH = 5.5): -5.649346
• LogD (pH = 7.4): -1.7465496
• Log P: 0.7753337
• 摩尔折射率: 109.6015 cm^3
• 极化性: 41.646286 Å^3
• 极化表面积: 40.43 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: 0
• Log P: 2.13
• LOG S: -2.64
• 极化表面积: 40.43 Å^2
• 可自由旋转的化学键: 4