N-cyclopropyl-4-fluoro-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)benzamide

• ChemBase编号: 467037
• 分子式: C24H29FN2O2
• 平均质量: 396.4976632
• 单一同位素质量: 396.2213064
• SMILES: N(C(=O)c1ccc(cc1)F)(C1CC1)Cc1cc(OCCN2CCCCC2)ccc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)N(C1CC1)Cc1cccc(c1)OCCN1CCCCC1
• InChI: InChI=1S/C24H29FN2O2/c25-21-9-7-20(8-10-21)24(28)27(22-11-12-22)18-19-5-4-6-23(17-19)29-16-15-26-13-2-1-3-14-26/h4-10,17,22H,1-3,11-16,18H2
• InChIKey: WARWXFTWIZNOSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-fluoro-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)benzamide
• IUPAC传统名: N-cyclopropyl-4-fluoro-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)benzamide
• 别名: N-cyclopropyl-4-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: 43.40164 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: -4.12
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8