N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-amine

• ChemBase编号: 459106
• 分子式: C24H26N4O4
• 平均质量: 434.48764
• 单一同位素质量: 434.19540533
• SMILES: c1(C(=O)N2CC(Nc3cc4c(OCCO4)cc3)CCC2)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H26N4O4/c1-30-19-6-2-4-16(12-19)23-20(14-25-27-23)24(29)28-9-3-5-18(15-28)26-17-7-8-21-22(13-17)32-11-10-31-21/h2,4,6-8,12-14,18,26H,3,5,9-11,15H2,1H3,(H,25,27)
• InChIKey: QWCOMYQCGILVBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 10.614464
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.5307698
• LogD (pH = 7.4): 2.7010844
• Log P: 2.7040226
• 摩尔折射率: 122.296 cm^3
• 极化性: 46.963673 Å^3
• 极化表面积: 88.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.85
• LOG S: -5.77
• 极化表面积: 88.71 Å^2
• 可自由旋转的化学键: 4