4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}-N-[(4-methyl-1H-imidazol-2-yl)methyl]benzamide

• ChemBase编号: 727449
• 分子式: C21H28N4O4
• 平均质量: 400.47142
• 单一同位素质量: 400.2110554
• SMILES: n1c([nH]cc1C)CNC(=O)c1ccc(OC2CCN(C(=O)CCOC)CC2)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1[nH]cc(n1)C
• InChI: InChI=1S/C21H28N4O4/c1-15-13-22-19(24-15)14-23-21(27)16-3-5-17(6-4-16)29-18-7-10-25(11-8-18)20(26)9-12-28-2/h3-6,13,18H,7-12,14H2,1-2H3,(H,22,24)(H,23,27)
• InChIKey: GLNGXXYTPYRIIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.961381
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6152158
• LogD (pH = 7.4): -0.0024295563
• Log P: 0.017022284
• 摩尔折射率: 108.8573 cm^3
• 极化性: 41.63335 Å^3
• 极化表面积: 96.55 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: 5
• 质子供体: 2
• Log P: 0.31
• LOG S: -4.2
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 7