1-cyclopentyl-N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 835025
• 分子式: C17H27N5O3
• 平均质量: 349.42798
• 单一同位素质量: 349.21138975
• SMILES: N1(CC(C(=O)NCc2n(cnn2)CCOC)CCC1=O)C1CCCC1
• Canonical SMILES: COCCn1cnnc1CNC(=O)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C17H27N5O3/c1-25-9-8-21-12-19-20-15(21)10-18-17(24)13-6-7-16(23)22(11-13)14-4-2-3-5-14/h12-14H,2-11H2,1H3,(H,18,24)
• InChIKey: RZAYHWHUSIZGQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.309617
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8659734
• LogD (pH = 7.4): -0.86586076
• Log P: -0.86585885
• 摩尔折射率: 94.0244 cm^3
• 极化性: 35.528873 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.62
• LOG S: -2.53
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7