4-(3-{[1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]oxy}benzoyl)morpholine

• ChemBase编号: 600561
• 分子式: C23H30N4O4
• 平均质量: 426.5087
• 单一同位素质量: 426.22670546
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CCC(Oc2cc(C(=O)N3CCOCC3)ccc2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC(CC1)Oc1cccc(c1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C23H30N4O4/c1-3-27-21(15-17(2)24-27)23(29)25-9-7-19(8-10-25)31-20-6-4-5-18(16-20)22(28)26-11-13-30-14-12-26/h4-6,15-16,19H,3,7-14H2,1-2H3
• InChIKey: LXKUYVDLLFGSJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]oxy}benzoyl)morpholine
• IUPAC传统名: 4-(3-{[1-(2-ethyl-5-methylpyrazole-3-carbonyl)piperidin-4-yl]oxy}benzoyl)morpholine
• 别名: 4-[3-({1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}oxy)benzoyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8388681
• LogD (pH = 7.4): 0.8389793
• Log P: 0.83898073
• 摩尔折射率: 128.9813 cm^3
• 极化性: 44.29369 Å^3
• 极化表面积: 76.9 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: 6
• 质子供体: 0
• Log P: 0.9
• LOG S: -3.95
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4