1-{2-[1-(3-cyclohexylpropanoyl)piperidin-2-yl]ethyl}-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 451301
• 分子式: C22H35N5O2
• 平均质量: 401.5456
• 单一同位素质量: 401.27907539
• SMILES: c1(nnn(c1)CCC1N(C(=O)CCC2CCCCC2)CCCC1)C(=O)NC1CC1
• Canonical SMILES: O=C(N1CCCCC1CCn1nnc(c1)C(=O)NC1CC1)CCC1CCCCC1
• InChI: InChI=1S/C22H35N5O2/c28-21(12-9-17-6-2-1-3-7-17)27-14-5-4-8-19(27)13-15-26-16-20(24-25-26)22(29)23-18-10-11-18/h16-19H,1-15H2,(H,23,29)
• InChIKey: GCMPCHBNPQVCNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(3-cyclohexylpropanoyl)piperidin-2-yl]ethyl}-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{2-[1-(3-cyclohexylpropanoyl)piperidin-2-yl]ethyl}-N-cyclopropyl-1,2,3-triazole-4-carboxamide
• 别名: 1-{2-[1-(3-cyclohexylpropanoyl)-2-piperidinyl]ethyl}-N-cyclopropyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.843128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.908264
• LogD (pH = 7.4): 2.9082515
• Log P: 2.9082654
• 摩尔折射率: 123.4789 cm^3
• 极化性: 43.134487 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -6.22
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8