6-[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidine-1-carbonyl]-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one

• ChemBase编号: 665022
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: n1n(cc(n1)C1CCCC1)C1CCN(C(=O)C2=CC(=O)CC(O2)(C)C)CC1
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1CCC(CC1)n1nnc(c1)C1CCCC1
• InChI: InChI=1S/C20H28N4O3/c1-20(2)12-16(25)11-18(27-20)19(26)23-9-7-15(8-10-23)24-13-17(21-22-24)14-5-3-4-6-14/h11,13-15H,3-10,12H2,1-2H3
• InChIKey: TYOPNHVKYONSGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidine-1-carbonyl]-2,2-dimethyl-3,4-dihydro-2H-pyran-4-one
• IUPAC传统名: 6-[4-(4-cyclopentyl-1,2,3-triazol-1-yl)piperidine-1-carbonyl]-2,2-dimethyl-3H-pyran-4-one
• 别名: 6-{[4-(4-cyclopentyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]carbonyl}-2,2-dimethyl-2,3-dihydro-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 18.373327
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8159497
• LogD (pH = 7.4): 1.8159542
• Log P: 1.8159543
• 摩尔折射率: 113.6637 cm^3
• 极化性: 38.911163 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.52
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 3