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

• ChemBase编号: 536513
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C1(=CC(=O)CC(O1)(C)C)C(=O)N1CCC(Cn2nnc(c2)C2CC2)CC1
• Canonical SMILES: O=C1C=C(OC(C1)(C)C)C(=O)N1CCC(CC1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C19H26N4O3/c1-19(2)10-15(24)9-17(26-19)18(25)22-7-5-13(6-8-22)11-23-12-16(20-21-23)14-3-4-14/h9,12-14H,3-8,10-11H2,1-2H3
• InChIKey: MVDJITLNKGZJQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.373306
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3874129
• LogD (pH = 7.4): 1.3874177
• Log P: 1.3874177
• 摩尔折射率: 109.2797 cm^3
• 极化性: 36.999905 Å^3
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.39
• LOG S: -3.0
• 极化表面积: 77.32 Å^2
• 可自由旋转的化学键: 4