3-fluoro-N-{1-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase编号: 830080
• 分子式: C21H23FN4O4
• 平均质量: 414.4301232
• 单一同位素质量: 414.17033346
• SMILES: C1(=C(OCCO1)C)C(=O)N1CCC(n2c(NC(=O)c3cc(F)ccc3)ccn2)CC1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C21H23FN4O4/c1-14-19(30-12-11-29-14)21(28)25-9-6-17(7-10-25)26-18(5-8-23-26)24-20(27)15-3-2-4-16(22)13-15/h2-5,8,13,17H,6-7,9-12H2,1H3,(H,24,27)
• InChIKey: ALYALMWCTGMGEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-{1-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC传统名: 3-fluoro-N-{2-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• 别名: 3-fluoro-N-(1-{1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.77
• LOG S: -6.01
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6

JChem

• LogD (pH = 5.5): 0.75230545
• LogD (pH = 7.4): 0.7523744
• Log P: 0.75237614
• 摩尔折射率: 121.6322 cm^3
• 极化性: 40.6586 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
• Acid pKa: 13.07117
• 质子受体: 5
• 质子供体: 1