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

• ChemBase编号: 389501
• 分子式: C20H34N6
• 平均质量: 358.52416
• 单一同位素质量: 358.28449512
• SMILES: n1(c(nnc1C1CCN(CC1)C1CCNCC1)CN1CCCC1)C1CC1
• Canonical SMILES: N1CCC(CC1)N1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C20H34N6/c1-2-12-24(11-1)15-19-22-23-20(26(19)18-3-4-18)16-7-13-25(14-8-16)17-5-9-21-10-6-17/h16-18,21H,1-15H2
• InChIKey: BBWLBULKFDMYIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(piperidin-4-yl)piperidine
• IUPAC传统名: 4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(piperidin-4-yl)piperidine
• 别名: 4-[4-cyclopropyl-5-(pyrrolidin-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): -6.691932
• LogD (pH = 7.4): -3.0920296
• Log P: 0.25737417
• 摩尔折射率: 107.071 cm^3
• 极化性: 40.915367 Å^3
• 极化表面积: 49.22 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: 1.1
• LOG S: -1.75
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 5