N-cyclopropyl-2-fluoro-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)benzamide

• ChemBase编号: 541687
• 分子式: C24H29FN2O2
• 平均质量: 396.4976632
• 单一同位素质量: 396.2213064
• SMILES: C(=O)(N(C1CC1)Cc1cc(OCCN2CCCCC2)ccc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1C(=O)N(C1CC1)Cc1cccc(c1)OCCN1CCCCC1
• InChI: InChI=1S/C24H29FN2O2/c25-23-10-3-2-9-22(23)24(28)27(20-11-12-20)18-19-7-6-8-21(17-19)29-16-15-26-13-4-1-5-14-26/h2-3,6-10,17,20H,1,4-5,11-16,18H2
• InChIKey: ITODSERTBFTSDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-fluoro-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)benzamide
• IUPAC传统名: N-cyclopropyl-2-fluoro-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)benzamide
• 别名: N-cyclopropyl-2-fluoro-N-{3-[2-(1-piperidinyl)ethoxy]benzyl}benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.197303
• LogD (pH = 7.4): 2.854478
• Log P: 4.315317
• 摩尔折射率: 113.5943 cm^3
• 极化性: 43.403835 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.63
• LOG S: -4.27
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8