4-chloro-3-fluoro-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)benzamide

• ChemBase编号: 580329
• 分子式: C17H24ClFN2O2
• 平均质量: 342.8360632
• 单一同位素质量: 342.15103392
• SMILES: C(=O)(N(C1CCN(CC1)C)CCCOC)c1cc(c(cc1)Cl)F
• Canonical SMILES: COCCCN(C(=O)c1ccc(c(c1)F)Cl)C1CCN(CC1)C
• InChI: InChI=1S/C17H24ClFN2O2/c1-20-9-6-14(7-10-20)21(8-3-11-23-2)17(22)13-4-5-15(18)16(19)12-13/h4-5,12,14H,3,6-11H2,1-2H3
• InChIKey: BDTHTUQCLBLIIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-3-fluoro-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)benzamide
• IUPAC传统名: 4-chloro-3-fluoro-N-(3-methoxypropyl)-N-(1-methylpiperidin-4-yl)benzamide
• 别名: 4-chloro-3-fluoro-N-(3-methoxypropyl)-N-(1-methyl-4-piperidinyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7593315
• LogD (pH = 7.4): 1.0022274
• Log P: 2.0577753
• 摩尔折射率: 91.311 cm^3
• 极化性: 34.667423 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.38
• LOG S: -3.73
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6