1-({1-[1-(cyclopropanesulfonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)azepane

• ChemBase编号: 716947
• 分子式: C17H29N5O2S
• 平均质量: 367.50946
• 单一同位素质量: 367.20419619
• SMILES: S(=O)(=O)(N1CCC(n2nnc(c2)CN2CCCCCC2)CC1)C1CC1
• Canonical SMILES: O=S(=O)(N1CCC(CC1)n1nnc(c1)CN1CCCCCC1)C1CC1
• InChI: InChI=1S/C17H29N5O2S/c23-25(24,17-5-6-17)21-11-7-16(8-12-21)22-14-15(18-19-22)13-20-9-3-1-2-4-10-20/h14,16-17H,1-13H2
• InChIKey: QKTIRSCAPCWDOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[1-(cyclopropanesulfonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)azepane
• IUPAC传统名: 1-({1-[1-(cyclopropanesulfonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)azepane
• 别名: 1-({1-[1-(cyclopropylsulfonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)azepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2491407
• LogD (pH = 7.4): 0.43196112
• Log P: 0.85671574
• 摩尔折射率: 108.864 cm^3
• 极化性: 38.562374 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 0.67
• LOG S: -1.44
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4