5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-methylbenzamide

• ChemBase编号: 842911
• 分子式: C18H25ClN2O2
• 平均质量: 336.8563
• 单一同位素质量: 336.16045573
• SMILES: c1(c(OC2CCN(CC2)C2CCCC2)ccc(c1)Cl)C(=O)NC
• Canonical SMILES: CNC(=O)c1cc(Cl)ccc1OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C18H25ClN2O2/c1-20-18(22)16-12-13(19)6-7-17(16)23-15-8-10-21(11-9-15)14-4-2-3-5-14/h6-7,12,14-15H,2-5,8-11H2,1H3,(H,20,22)
• InChIKey: UXCKFMJQXBTKNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-methylbenzamide
• IUPAC传统名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-methylbenzamide
• 别名: 5-chloro-2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.599751
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4910966
• LogD (pH = 7.4): 0.8462961
• Log P: 2.8754437
• 摩尔折射率: 93.1654 cm^3
• 极化性: 36.03035 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.64
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4