2-chloro-N-(1-cycloheptylpiperidin-3-yl)-4-fluorobenzamide

• ChemBase编号: 361048
• 分子式: C19H26ClFN2O
• 平均质量: 352.8739432
• 单一同位素质量: 352.17176936
• SMILES: c1(C(=O)NC2CN(C3CCCCCC3)CCC2)c(cc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)Cl)C(=O)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C19H26ClFN2O/c20-18-12-14(21)9-10-17(18)19(24)22-15-6-5-11-23(13-15)16-7-3-1-2-4-8-16/h9-10,12,15-16H,1-8,11,13H2,(H,22,24)
• InChIKey: PCYSRIHFIJDDTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-(1-cycloheptylpiperidin-3-yl)-4-fluorobenzamide
• IUPAC传统名: 2-chloro-N-(1-cycloheptylpiperidin-3-yl)-4-fluorobenzamide
• 别名: 2-chloro-N-(1-cycloheptyl-3-piperidinyl)-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 13.548746
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2071124
• LogD (pH = 7.4): 2.6539536
• Log P: 4.522357
• 摩尔折射率: 95.8998 cm^3
• 极化性: 36.885826 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.51
• LOG S: -4.89
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3