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

• ChemBase编号: 559079
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c1(c(nn(c1)CC)C)CN1CCC(Oc2cc(C(=O)NCCOC)ccc2)CC1
• Canonical SMILES: COCCNC(=O)c1cccc(c1)OC1CCN(CC1)Cc1cn(nc1C)CC
• InChI: InChI=1S/C22H32N4O3/c1-4-26-16-19(17(2)24-26)15-25-11-8-20(9-12-25)29-21-7-5-6-18(14-21)22(27)23-10-13-28-3/h5-7,14,16,20H,4,8-13,15H2,1-3H3,(H,23,27)
• InChIKey: AXVOGXMKGLXZAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.56998
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.84021795
• LogD (pH = 7.4): 0.90627503
• Log P: 1.5102328
• 摩尔折射率: 125.847 cm^3
• 极化性: 43.66699 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.83
• LOG S: -4.44
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7