4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-[1-(propan-2-yl)piperidin-4-yl]piperidine

• ChemBase编号: 629632
• 分子式: C19H35N5
• 平均质量: 333.5147
• 单一同位素质量: 333.28924615
• SMILES: n1n(cc(n1)C(C)(C)C)C1CCN(C2CCN(CC2)C(C)C)CC1
• Canonical SMILES: CC(N1CCC(CC1)N1CCC(CC1)n1nnc(c1)C(C)(C)C)C
• InChI: InChI=1S/C19H35N5/c1-15(2)22-10-6-16(7-11-22)23-12-8-17(9-13-23)24-14-18(20-21-24)19(3,4)5/h14-17H,6-13H2,1-5H3
• InChIKey: GOCDXENAQOCYNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1-[1-(propan-2-yl)piperidin-4-yl]piperidine
• IUPAC传统名: 4-(4-tert-butyl-1,2,3-triazol-1-yl)-1-(1-isopropylpiperidin-4-yl)piperidine
• 别名: 4-(4-tert-butyl-1H-1,2,3-triazol-1-yl)-1'-isopropyl-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6828444
• LogD (pH = 7.4): -0.11172919
• Log P: 2.778132
• 摩尔折射率: 111.6819 cm^3
• 极化性: 39.00864 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.27
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 9