2-({1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl}oxy)-N-cyclopropyl-4-methoxybenzamide

• ChemBase编号: 785803
• 分子式: C23H26ClFN2O3
• 平均质量: 432.9155432
• 单一同位素质量: 432.1615986
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(Cc2c(cc(cc2)F)Cl)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1ccc(cc1Cl)F)C(=O)NC1CC1
• InChI: InChI=1S/C23H26ClFN2O3/c1-29-19-6-7-20(23(28)26-17-4-5-17)22(13-19)30-18-8-10-27(11-9-18)14-15-2-3-16(25)12-21(15)24/h2-3,6-7,12-13,17-18H,4-5,8-11,14H2,1H3,(H,26,28)
• InChIKey: NKNGZQYDQYPDNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl}oxy)-N-cyclopropyl-4-methoxybenzamide
• IUPAC传统名: 2-({1-[(2-chloro-4-fluorophenyl)methyl]piperidin-4-yl}oxy)-N-cyclopropyl-4-methoxybenzamide
• 别名: 2-{[1-(2-chloro-4-fluorobenzyl)-4-piperidinyl]oxy}-N-cyclopropyl-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.335772
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2364447
• LogD (pH = 7.4): 3.5645077
• Log P: 3.69581
• 摩尔折射率: 115.2556 cm^3
• 极化性: 44.15638 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: 4.08
• LOG S: -5.21
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6