3-chloro-N-cyclopentyl-4-[(1-ethylpiperidin-4-yl)oxy]benzamide

• ChemBase编号: 709274
• 分子式: C19H27ClN2O2
• 平均质量: 350.88288
• 单一同位素质量: 350.17610579
• SMILES: C(=O)(c1cc(c(OC2CCN(CC2)CC)cc1)Cl)NC1CCCC1
• Canonical SMILES: CCN1CCC(CC1)Oc1ccc(cc1Cl)C(=O)NC1CCCC1
• InChI: InChI=1S/C19H27ClN2O2/c1-2-22-11-9-16(10-12-22)24-18-8-7-14(13-17(18)20)19(23)21-15-5-3-4-6-15/h7-8,13,15-16H,2-6,9-12H2,1H3,(H,21,23)
• InChIKey: ZNUAVULYWMBFNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-N-cyclopentyl-4-[(1-ethylpiperidin-4-yl)oxy]benzamide
• IUPAC传统名: 3-chloro-N-cyclopentyl-4-[(1-ethylpiperidin-4-yl)oxy]benzamide
• 别名: 3-chloro-N-cyclopentyl-4-[(1-ethylpiperidin-4-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 14.789039
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20171219
• LogD (pH = 7.4): 1.904846
• Log P: 3.2322516
• 摩尔折射率: 97.914 cm^3
• 极化性: 37.89297 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.23
• LOG S: -5.37
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5