4-{3-[(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)oxy]benzoyl}morpholine

• ChemBase编号: 573002
• 分子式: C23H28N4O4
• 平均质量: 424.49282
• 单一同位素质量: 424.2110554
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(Oc2cc(C(=O)N3CCOCC3)ccc2)CC1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)C(=O)c1n[nH]c2c1CCC2)N1CCOCC1
• InChI: InChI=1S/C23H28N4O4/c28-22(27-11-13-30-14-12-27)16-3-1-4-18(15-16)31-17-7-9-26(10-8-17)23(29)21-19-5-2-6-20(19)24-25-21/h1,3-4,15,17H,2,5-14H2,(H,24,25)
• InChIKey: LHNUEODOQZYPSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)oxy]benzoyl}morpholine
• IUPAC传统名: 4-{3-[(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)oxy]benzoyl}morpholine
• 别名: 3-({4-[3-(4-morpholinylcarbonyl)phenoxy]-1-piperidinyl}carbonyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 13.947366
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4647509
• LogD (pH = 7.4): 1.4647548
• Log P: 1.4647549
• 摩尔折射率: 117.0884 cm^3
• 极化性: 43.581604 Å^3
• 极化表面积: 87.76 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: 1
• Log P: 0.76
• LOG S: -4.45
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 4