4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-methanesulfonylpiperidine

• ChemBase编号: 447236
• 分子式: C15H27N5O2S
• 平均质量: 341.47218
• 单一同位素质量: 341.18854613
• SMILES: n1(c(nnc1C1CCN(S(=O)(=O)C)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)S(=O)(=O)C)CN1CCCC1
• InChI: InChI=1S/C15H27N5O2S/c1-3-20-14(12-18-8-4-5-9-18)16-17-15(20)13-6-10-19(11-7-13)23(2,21)22/h13H,3-12H2,1-2H3
• InChIKey: CUZWEAXWYICDSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-methanesulfonylpiperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methanesulfonylpiperidine
• 别名: 4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(methylsulfonyl)piperidine

理论计算性质

JChem

• 摩尔折射率: 92.3242 cm^3
• 极化性: 35.538334 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3221242
• LogD (pH = 7.4): -0.93086356
• Log P: -0.7732075

Provided by Chembridge

• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 0.96
• LOG S: -1.5