4-[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]-1-(1-propylpiperidin-4-yl)piperidine

• ChemBase编号: 363490
• 分子式: C19H35N5
• 平均质量: 333.5147
• 单一同位素质量: 333.28924615
• SMILES: n1n(cc(n1)CC(C)C)C1CCN(C2CCN(CC2)CCC)CC1
• Canonical SMILES: CCCN1CCC(CC1)N1CCC(CC1)n1nnc(c1)CC(C)C
• InChI: InChI=1S/C19H35N5/c1-4-9-22-10-5-18(6-11-22)23-12-7-19(8-13-23)24-15-17(20-21-24)14-16(2)3/h15-16,18-19H,4-14H2,1-3H3
• InChIKey: BEJSPMMIXWZOTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]-1-(1-propylpiperidin-4-yl)piperidine
• IUPAC传统名: 4-[4-(2-methylpropyl)-1,2,3-triazol-1-yl]-1-(1-propylpiperidin-4-yl)piperidine
• 别名: 4-(4-isobutyl-1H-1,2,3-triazol-1-yl)-1'-propyl-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.985339
• LogD (pH = 7.4): -0.44532782
• Log P: 2.5166664
• 摩尔折射率: 111.8612 cm^3
• 极化性: 39.00946 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.28
• LOG S: -2.57
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 9