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

• ChemBase编号: 328349
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: n1n(cc(c1)CNC(=O)c1ccc(OC2CCN(C(=O)CCOC)CC2)cc1)C
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1cnn(c1)C
• InChI: InChI=1S/C21H28N4O4/c1-24-15-16(14-23-24)13-22-21(27)17-3-5-18(6-4-17)29-19-7-10-25(11-8-19)20(26)9-12-28-2/h3-6,14-15,19H,7-13H2,1-2H3,(H,22,27)
• InChIKey: QVUIXFNOSLVVCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.926017
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35873482
• LogD (pH = 7.4): 0.35881472
• Log P: 0.35881573
• 摩尔折射率: 120.8874 cm^3
• 极化性: 41.62125 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.33
• LOG S: -4.36
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7