1-cyclopentanecarbonyl-N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]piperidine-4-carboxamide

• ChemBase编号: 779500
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: n1c(n(nc1C)CCCNC(=O)C1CCN(C(=O)C2CCCC2)CC1)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCCC1)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C19H31N5O2/c1-14-21-15(2)24(22-14)11-5-10-20-18(25)16-8-12-23(13-9-16)19(26)17-6-3-4-7-17/h16-17H,3-13H2,1-2H3,(H,20,25)
• InChIKey: UHUYZOIJYBDLIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentanecarbonyl-N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopentanecarbonyl-N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]piperidine-4-carboxamide
• 别名: 1-(cyclopentylcarbonyl)-N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.611329
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8365581
• LogD (pH = 7.4): 0.8374981
• Log P: 0.8375101
• 摩尔折射率: 112.0583 cm^3
• 极化性: 38.388485 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.18
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6