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

• ChemBase编号: 764996
• 分子式: C24H36N4O4
• 平均质量: 444.56704
• 单一同位素质量: 444.27365565
• SMILES: c1(c(n(nc1)CCC)C)CN1CCC(Oc2c(C(=O)NCCOC)ccc(c2)OC)CC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCC(CC1)Oc1cc(OC)ccc1C(=O)NCCOC
• InChI: InChI=1S/C24H36N4O4/c1-5-11-28-18(2)19(16-26-28)17-27-12-8-20(9-13-27)32-23-15-21(31-4)6-7-22(23)24(29)25-10-14-30-3/h6-7,15-16,20H,5,8-14,17H2,1-4H3,(H,25,29)
• InChIKey: YPIBGMGJCSLAKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-(2-methoxyethyl)-2-({1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: 4-methoxy-N-(2-methoxyethyl)-2-({1-[(5-methyl-1-propylpyrazol-4-yl)methyl]piperidin-4-yl}oxy)benzamide
• 别名: 4-methoxy-N-(2-methoxyethyl)-2-({1-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}oxy)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): -0.38421947
• LogD (pH = 7.4): 1.3577014
• Log P: 1.9432751
• 摩尔折射率: 137.3924 cm^3
• 极化性: 48.036743 Å^3
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.32
• LOG S: -4.63
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 7