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

• ChemBase编号: 451810
• 分子式: C25H31FN2O2
• 平均质量: 410.5242432
• 单一同位素质量: 410.23695646
• SMILES: C(=O)(N(C1CC1)Cc1cc(OCCN2CCCCC2)ccc1)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC(=O)N(C1CC1)Cc1cccc(c1)OCCN1CCCCC1
• InChI: InChI=1S/C25H31FN2O2/c26-22-9-7-20(8-10-22)18-25(29)28(23-11-12-23)19-21-5-4-6-24(17-21)30-16-15-27-13-2-1-3-14-27/h4-10,17,23H,1-3,11-16,18-19H2
• InChIKey: NNEJLKULBYSLEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(4-fluorophenyl)-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)acetamide
• IUPAC传统名: N-cyclopropyl-2-(4-fluorophenyl)-N-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)acetamide
• 别名: N-cyclopropyl-2-(4-fluorophenyl)-N-{3-[2-(1-piperidinyl)ethoxy]benzyl}acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1774617
• LogD (pH = 7.4): 2.8346322
• Log P: 4.2954826
• 摩尔折射率: 117.6457 cm^3
• 极化性: 45.45953 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.29
• LOG S: -4.49
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9