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

• ChemBase编号: 756518
• 分子式: C23H34N4O4
• 平均质量: 430.54046
• 单一同位素质量: 430.25800559
• SMILES: n1(ncc(c1)CN1CCC(Oc2c(C(=O)NCCOC)ccc(c2)OC)CC1)C(C)C
• Canonical SMILES: COCCNC(=O)c1ccc(cc1OC1CCN(CC1)Cc1cnn(c1)C(C)C)OC
• InChI: InChI=1S/C23H34N4O4/c1-17(2)27-16-18(14-25-27)15-26-10-7-19(8-11-26)31-22-13-20(30-4)5-6-21(22)23(28)24-9-12-29-3/h5-6,13-14,16-17,19H,7-12,15H2,1-4H3,(H,24,28)
• InChIKey: KGAYGRHONDMQTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-N-(2-methoxyethyl)-2-[(1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)oxy]benzamide
• IUPAC传统名: 2-({1-[(1-isopropylpyrazol-4-yl)methyl]piperidin-4-yl}oxy)-4-methoxy-N-(2-methoxyethyl)benzamide
• 别名: 2-({1-[(1-isopropyl-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): -0.4158038
• LogD (pH = 7.4): 1.2463677
• Log P: 1.6377664
• 摩尔折射率: 132.1375 cm^3
• 极化性: 46.276077 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: 1.88
• LOG S: -4.3
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 7