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

• ChemBase编号: 681767
• 分子式: C19H29N7
• 平均质量: 355.48046
• 单一同位素质量: 355.24844396
• SMILES: n1(c(nnc1C1CCN(CC1)C1CCNCC1)Cn1cncc1)C1CC1
• Canonical SMILES: N1CCC(CC1)N1CCC(CC1)c1nnc(n1C1CC1)Cn1cncc1
• InChI: InChI=1S/C19H29N7/c1-2-17(1)26-18(13-24-12-9-21-14-24)22-23-19(26)15-5-10-25(11-6-15)16-3-7-20-8-4-16/h9,12,14-17,20H,1-8,10-11,13H2
• InChIKey: XLAGNHPURGDHED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(piperidin-4-yl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(piperidin-4-yl)piperidine
• 别名: 4-[4-cyclopropyl-5-(1H-imidazol-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): -6.170251
• LogD (pH = 7.4): -3.5156949
• Log P: -0.2601409
• 摩尔折射率: 103.4514 cm^3
• 极化性: 39.082203 Å^3
• 极化表面积: 63.8 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: 1
• Log P: 0.13
• LOG S: -2.21
• 极化表面积: 63.8 Å^2
• 可自由旋转的化学键: 5