methyl(propan-2-yl)({1-[1-(propane-1-sulfonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)amine

• ChemBase编号: 843358
• 分子式: C15H29N5O2S
• 平均质量: 343.48806
• 单一同位素质量: 343.20419619
• SMILES: S(=O)(=O)(N1CCC(n2nnc(c2)CN(C(C)C)C)CC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCC(CC1)n1nnc(c1)CN(C(C)C)C
• InChI: InChI=1S/C15H29N5O2S/c1-5-10-23(21,22)19-8-6-15(7-9-19)20-12-14(16-17-20)11-18(4)13(2)3/h12-13,15H,5-11H2,1-4H3
• InChIKey: KAZIOSMWLJQYLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(propan-2-yl)({1-[1-(propane-1-sulfonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)amine
• IUPAC传统名: isopropyl(methyl)({1-[1-(propane-1-sulfonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methyl)amine
• 别名: N-methyl-N-({1-[1-(propylsulfonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methyl)propan-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.332144
• LogD (pH = 7.4): 0.2777367
• Log P: 0.5967405
• 摩尔折射率: 103.226 cm^3
• 极化性: 36.331066 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 0.46
• LOG S: -1.09
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 6