2-({1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide

• ChemBase编号: 726113
• 分子式: C24H36N4O4
• 平均质量: 444.56704
• 单一同位素质量: 444.27365565
• SMILES: c1(c(n(nc1C)CC)C)CN1CCC(Oc2c(C(=O)NCCOC)ccc(c2)OC)CC1
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)Cc1c(C)nn(c1C)CC)OC
• InChI: InChI=1S/C24H36N4O4/c1-6-28-18(3)22(17(2)26-28)16-27-12-9-19(10-13-27)32-23-15-20(31-5)7-8-21(23)24(29)25-11-14-30-4/h7-8,15,19H,6,9-14,16H2,1-5H3,(H,25,29)
• InChIKey: IWQABPQDCWJLBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide
• IUPAC传统名: 2-({1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide
• 别名: 2-({1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.198495
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.95667815
• LogD (pH = 7.4): 0.81201816
• Log P: 1.5521228
• 摩尔折射率: 137.4599 cm^3
• 极化性: 47.957752 Å^3
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.01
• LOG S: -4.62
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 7