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

• ChemBase编号: 645015
• 分子式: C23H26F2N2O3
• 平均质量: 416.4609464
• 单一同位素质量: 416.19114914
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(Cc2cc(c(cc2)F)F)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1ccc(c(c1)F)F)C(=O)NC1CC1
• InChI: InChI=1S/C23H26F2N2O3/c1-29-18-5-6-19(23(28)26-16-3-4-16)22(13-18)30-17-8-10-27(11-9-17)14-15-2-7-20(24)21(25)12-15/h2,5-7,12-13,16-17H,3-4,8-11,14H2,1H3,(H,26,28)
• InChIKey: VKIBGELTYFWWSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-({1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• IUPAC传统名: N-cyclopropyl-2-({1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• 别名: N-cyclopropyl-2-{[1-(3,4-difluorobenzyl)-4-piperidinyl]oxy}-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): 1.6256676
• LogD (pH = 7.4): 3.0569053
• Log P: 3.2344673
• 摩尔折射率: 110.6672 cm^3
• 极化性: 41.95488 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: 3.44
• LOG S: -5.11
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6