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

• ChemBase编号: 751750
• 分子式: C16H29N5O2S
• 平均质量: 355.49876
• 单一同位素质量: 355.20419619
• SMILES: n1(c(nnc1C1CCN(S(=O)(=O)CC)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1CN1CCCC1)C1CCN(CC1)S(=O)(=O)CC
• InChI: InChI=1S/C16H29N5O2S/c1-3-21-15(13-19-9-5-6-10-19)17-18-16(21)14-7-11-20(12-8-14)24(22,23)4-2/h14H,3-13H2,1-2H3
• InChIKey: NNYBRCNKENQQIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.813127
• LogD (pH = 7.4): -0.4218664
• Log P: -0.26421028
• 摩尔折射率: 97.1966 cm^3
• 极化性: 37.372475 Å^3
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.06
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5