5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(2-methylprop-2-en-1-yl)benzamide

• ChemBase编号: 314234
• 分子式: C21H29ClN2O2
• 平均质量: 376.92016
• 单一同位素质量: 376.19175586
• SMILES: c1(C(=O)NCC(=C)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl
• Canonical SMILES: CC(=C)CNC(=O)c1cc(Cl)ccc1OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H29ClN2O2/c1-15(2)14-23-21(25)19-13-16(22)7-8-20(19)26-18-9-11-24(12-10-18)17-5-3-4-6-17/h7-8,13,17-18H,1,3-6,9-12,14H2,2H3,(H,23,25)
• InChIKey: FUMAQGGZCBKWCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(2-methylprop-2-en-1-yl)benzamide
• IUPAC传统名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-(2-methylprop-2-en-1-yl)benzamide
• 别名: 5-chloro-2-[(1-cyclopentyl-4-piperidinyl)oxy]-N-(2-methyl-2-propen-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.704931
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.48359117
• LogD (pH = 7.4): 1.8211823
• Log P: 3.8500547
• 摩尔折射率: 106.6101 cm^3
• 极化性: 41.305847 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.29
• LOG S: -5.57
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6