3-chloro-5-fluoro-N-methyl-N-{[1-(propan-2-yl)piperidin-3-yl]methyl}benzamide

• ChemBase编号: 661902
• 分子式: C17H24ClFN2O
• 平均质量: 326.8366632
• 单一同位素质量: 326.1561193
• SMILES: C(=O)(c1cc(cc(c1)F)Cl)N(CC1CN(C(C)C)CCC1)C
• Canonical SMILES: Fc1cc(Cl)cc(c1)C(=O)N(CC1CCCN(C1)C(C)C)C
• InChI: InChI=1S/C17H24ClFN2O/c1-12(2)21-6-4-5-13(11-21)10-20(3)17(22)14-7-15(18)9-16(19)8-14/h7-9,12-13H,4-6,10-11H2,1-3H3
• InChIKey: GXCJTEBMALCHII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-5-fluoro-N-methyl-N-{[1-(propan-2-yl)piperidin-3-yl]methyl}benzamide
• IUPAC传统名: 3-chloro-5-fluoro-N-[(1-isopropylpiperidin-3-yl)methyl]-N-methylbenzamide
• 别名: 3-chloro-5-fluoro-N-[(1-isopropyl-3-piperidinyl)methyl]-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.037714444
• LogD (pH = 7.4): 1.3208991
• Log P: 3.3203313
• 摩尔折射率: 89.2887 cm^3
• 极化性: 33.919678 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 2.75
• LOG S: -3.93
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4