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

• ChemBase编号: 515120
• 分子式: C23H33ClN4O2
• 平均质量: 432.98672
• 单一同位素质量: 432.229204
• SMILES: n1n(cc(c1)CCNC(=O)c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl)C
• Canonical SMILES: Cn1ncc(c1)CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C23H33ClN4O2/c1-23(2,3)16-28-11-8-19(9-12-28)30-21-6-5-18(13-20(21)24)22(29)25-10-7-17-14-26-27(4)15-17/h5-6,13-15,19H,7-12,16H2,1-4H3,(H,25,29)
• InChIKey: QUTASFAYXFBBCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.687077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30905908
• LogD (pH = 7.4): 1.8188796
• Log P: 3.5840402
• 摩尔折射率: 133.1655 cm^3
• 极化性: 46.7854 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 3.41
• LOG S: -5.98
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8