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

• ChemBase编号: 473399
• 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(Cc3cc(c(cc3)F)F)CC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)Cc1ccc(c(c1)F)F)C(=O)NC1CC1
• InChI: InChI=1S/C23H26F2N2O3/c1-29-21-7-3-16(23(28)26-17-4-5-17)13-22(21)30-18-8-10-27(11-9-18)14-15-2-6-19(24)20(25)12-15/h2-3,6-7,12-13,17-18H,4-5,8-11,14H2,1H3,(H,26,28)
• InChIKey: RBYFXNLTCDMPIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-({1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• IUPAC传统名: N-cyclopropyl-3-({1-[(3,4-difluorophenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• 别名: N-cyclopropyl-3-{[1-(3,4-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): 1.6566817
• LogD (pH = 7.4): 3.0674503
• Log P: 3.2344673
• 摩尔折射率: 110.6672 cm^3
• 极化性: 41.954323 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: 3.16
• LOG S: -5.06
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6