1-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-propylpentan-1-one

• ChemBase编号: 432196
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: n1n(cc(n1)C1CC1)C1CCN(C(=O)C(CCC)CCC)CC1
• Canonical SMILES: CCCC(C(=O)N1CCC(CC1)n1nnc(c1)C1CC1)CCC
• InChI: InChI=1S/C18H30N4O/c1-3-5-15(6-4-2)18(23)21-11-9-16(10-12-21)22-13-17(19-20-22)14-7-8-14/h13-16H,3-12H2,1-2H3
• InChIKey: COWUTNJOKZYDFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-2-propylpentan-1-one
• IUPAC传统名: 1-[4-(4-cyclopropyl-1,2,3-triazol-1-yl)piperidin-1-yl]-2-propylpentan-1-one
• 别名: 4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-(2-propylpentanoyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2068875
• LogD (pH = 7.4): 3.2068937
• Log P: 3.2068937
• 摩尔折射率: 102.6368 cm^3
• 极化性: 35.398052 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.06
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7