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

• ChemBase编号: 541102
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: n1(c(nnc1C1CCN(C(=O)C2CCCCC2)CC1)CN1CCCC1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)C1CCCCC1)CN1CCCC1
• InChI: InChI=1S/C21H35N5O/c1-2-26-19(16-24-12-6-7-13-24)22-23-20(26)17-10-14-25(15-11-17)21(27)18-8-4-3-5-9-18/h17-18H,2-16H2,1H3
• InChIKey: ITVWXRUHBVVTIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.29633692
• LogD (pH = 7.4): 1.6875995
• Log P: 1.845256
• 摩尔折射率: 109.9254 cm^3
• 极化性: 41.718174 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -4.42
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5