N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidine-2-carboxamide

• ChemBase编号: 340164
• 分子式: C23H28N4O4
• 平均质量: 424.49282
• 单一同位素质量: 424.2110554
• SMILES: C1(=C(OCCO1)C)C(=O)N1C(C(=O)Nc2ccc(n3nc(cc3C)C)cc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)C1=C(C)OCCO1)Nc1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C23H28N4O4/c1-15-14-16(2)27(25-15)19-9-7-18(8-10-19)24-22(28)20-6-4-5-11-26(20)23(29)21-17(3)30-12-13-31-21/h7-10,14,20H,4-6,11-13H2,1-3H3,(H,24,28)
• InChIKey: YFXCBSCHNYKRHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidine-2-carboxamide
• IUPAC传统名: N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidine-2-carboxamide
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.266369
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5807986
• LogD (pH = 7.4): 1.5820968
• Log P: 1.5821135
• 摩尔折射率: 120.5567 cm^3
• 极化性: 45.12987 Å^3
• 极化表面积: 85.69 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: 6
• 质子供体: 1
• Log P: 3.78
• LOG S: -6.03
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 4