N-cyclopropyl-3-({1-[1-(2-fluorophenyl)propan-2-yl]piperidin-4-yl}oxy)-4-methoxybenzamide

• ChemBase编号: 691136
• 分子式: C25H31FN2O3
• 平均质量: 426.5236432
• 单一同位素质量: 426.23187108
• SMILES: C(=O)(NC1CC1)c1cc(OC2CCN(C(Cc3c(F)cccc3)C)CC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(Cc1ccccc1F)C)C(=O)NC1CC1
• InChI: InChI=1S/C25H31FN2O3/c1-17(15-18-5-3-4-6-22(18)26)28-13-11-21(12-14-28)31-24-16-19(7-10-23(24)30-2)25(29)27-20-8-9-20/h3-7,10,16-17,20-21H,8-9,11-15H2,1-2H3,(H,27,29)
• InChIKey: FSGBZIBPXNYPOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-({1-[1-(2-fluorophenyl)propan-2-yl]piperidin-4-yl}oxy)-4-methoxybenzamide
• IUPAC传统名: N-cyclopropyl-3-({1-[1-(2-fluorophenyl)propan-2-yl]piperidin-4-yl}oxy)-4-methoxybenzamide
• 别名: N-cyclopropyl-3-({1-[2-(2-fluorophenyl)-1-methylethyl]-4-piperidinyl}oxy)-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.807403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0780311
• LogD (pH = 7.4): 2.849714
• Log P: 3.7970016
• 摩尔折射率: 119.6246 cm^3
• 极化性: 45.856342 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.96
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7