N-cyclopropyl-3-({1-[(2,4-difluorophenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide

• ChemBase编号: 530176
• 分子式: C23H26F2N2O3
• 平均质量: 416.4609464
• 单一同位素质量: 416.19114914
• SMILES: C(=O)(NC1CC1)c1cc(OC2CCN(Cc3c(cc(cc3)F)F)CC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)Cc1ccc(cc1F)F)C(=O)NC1CC1
• InChI: InChI=1S/C23H26F2N2O3/c1-29-21-7-3-15(23(28)26-18-5-6-18)12-22(21)30-19-8-10-27(11-9-19)14-16-2-4-17(24)13-20(16)25/h2-4,7,12-13,18-19H,5-6,8-11,14H2,1H3,(H,26,28)
• InChIKey: DRXCEDLOQATSLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-({1-[(2,4-difluorophenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• IUPAC传统名: N-cyclopropyl-3-({1-[(2,4-difluorophenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• 别名: N-cyclopropyl-3-{[1-(2,4-difluorobenzyl)-4-piperidinyl]oxy}-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.807402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8193164
• LogD (pH = 7.4): 3.1147707
• Log P: 3.2344673
• 摩尔折射率: 110.6672 cm^3
• 极化性: 41.956303 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -4.94
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6