3-chloro-N-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 584302
• 分子式: C24H35ClN4O2
• 平均质量: 447.0133
• 单一同位素质量: 446.24485406
• SMILES: c1(c(n(nc1)C)C)C(NC(=O)c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl)C
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)CC(C)(C)C)C(=O)NC(c1cnn(c1C)C)C
• InChI: InChI=1S/C24H35ClN4O2/c1-16(20-14-26-28(6)17(20)2)27-23(30)18-7-8-22(21(25)13-18)31-19-9-11-29(12-10-19)15-24(3,4)5/h7-8,13-14,16,19H,9-12,15H2,1-6H3,(H,27,30)
• InChIKey: CZHLQZUWYAIJDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]benzamide
• 别名: 3-chloro-4-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.673516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6365079
• LogD (pH = 7.4): 2.146591
• Log P: 3.9115152
• 摩尔折射率: 137.979 cm^3
• 极化性: 48.544563 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.04
• LOG S: -6.25
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7