3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-(2-methylprop-2-en-1-yl)benzamide

• ChemBase编号: 478068
• 分子式: C21H31ClN2O2
• 平均质量: 378.93604
• 单一同位素质量: 378.20740592
• SMILES: C(=O)(c1cc(c(OC2CCN(CC(C)(C)C)CC2)cc1)Cl)NCC(=C)C
• Canonical SMILES: CC(=C)CNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C21H31ClN2O2/c1-15(2)13-23-20(25)16-6-7-19(18(22)12-16)26-17-8-10-24(11-9-17)14-21(3,4)5/h6-7,12,17H,1,8-11,13-14H2,2-5H3,(H,23,25)
• InChIKey: PMFHBXSFFDOLGC-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-methylprop-2-en-1-yl)benzamide
• IUPAC传统名: 3-chloro-4-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-(2-methylprop-2-en-1-yl)benzamide
• 别名: 3-chloro-4-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-(2-methyl-2-propen-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.695918
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8428333
• LogD (pH = 7.4): 2.3526294
• Log P: 4.1176567
• 摩尔折射率: 108.3392 cm^3
• 极化性: 42.057713 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 4.6
• LOG S: -5.17
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 7