3-cyclohexyl-1-{4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 335611
• 分子式: C22H35N5O2
• 平均质量: 401.5456
• 单一同位素质量: 401.27907539
• SMILES: c1(nnn(c1)C1CCN(C(=O)CCC2CCCCC2)CC1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)C(=O)N1CCCCC1)CCC1CCCCC1
• InChI: InChI=1S/C22H35N5O2/c28-21(10-9-18-7-3-1-4-8-18)25-15-11-19(12-16-25)27-17-20(23-24-27)22(29)26-13-5-2-6-14-26/h17-19H,1-16H2
• InChIKey: GLSQYARASMHKPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-1-{4-[4-(piperidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-cyclohexyl-1-{4-[4-(piperidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidin-1-yl}propan-1-one
• 别名: 1-(3-cyclohexylpropanoyl)-4-[4-(1-piperidinylcarbonyl)-1H-1,2,3-triazol-1-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5548112
• LogD (pH = 7.4): 2.5548117
• Log P: 2.5548117
• 摩尔折射率: 124.0608 cm^3
• 极化性: 43.13424 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: 1.41
• LOG S: -4.63
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 5