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

• ChemBase编号: 496140
• 分子式: C23H33ClN4O2
• 平均质量: 432.98672
• 单一同位素质量: 432.229204
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl)N(CCc1c[nH]nc1)C
• Canonical SMILES: CN(C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C)CCc1c[nH]nc1
• 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)27(4)10-7-17-14-25-26-15-17/h5-6,13-15,19H,7-12,16H2,1-4H3,(H,25,26)
• InChIKey: IBEXLKOSIHBYNV-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-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
• IUPAC传统名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
• 别名: 3-chloro-4-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.295594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.40929538
• LogD (pH = 7.4): 1.9195323
• Log P: 3.68404
• 摩尔折射率: 122.8462 cm^3
• 极化性: 46.865128 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -5.21
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8