1-cyclopentyl-N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 855279
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: n1c(n(nc1C)CCCNC(=O)C1CN(C(=O)CC1)C1CCCC1)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C18H29N5O2/c1-13-20-14(2)23(21-13)11-5-10-19-18(25)15-8-9-17(24)22(12-15)16-6-3-4-7-16/h15-16H,3-12H2,1-2H3,(H,19,25)
• InChIKey: GUFRWCFOTZBHOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.545588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50906163
• LogD (pH = 7.4): 0.51000136
• Log P: 0.51001334
• 摩尔折射率: 107.0706 cm^3
• 极化性: 36.553448 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: 0.01
• LOG S: -3.05
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6