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

• ChemBase编号: 342252
• 分子式: C19H32N6O
• 平均质量: 360.49698
• 单一同位素质量: 360.26375967
• SMILES: n1(c(nnc1C1CCN(C(=O)N2CCCC2)CC1)CN1CCCCC1)C
• Canonical SMILES: O=C(N1CCCC1)N1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C19H32N6O/c1-22-17(15-23-9-3-2-4-10-23)20-21-18(22)16-7-13-25(14-8-16)19(26)24-11-5-6-12-24/h16H,2-15H2,1H3
• InChIKey: UTLBAHWNRNCLBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0725318
• LogD (pH = 7.4): 0.2203051
• Log P: 0.3391185
• 摩尔折射率: 104.5867 cm^3
• 极化性: 39.18101 Å^3
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.36
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 3