N-cyclopropyl-3-({1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide

• ChemBase编号: 777936
• 分子式: C24H29FN2O4
• 平均质量: 428.4964632
• 单一同位素质量: 428.21113564
• SMILES: C(=O)(NC1CC1)c1cc(OC2CCN(Cc3c(ccc(c3)OC)F)CC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)Cc1cc(OC)ccc1F)C(=O)NC1CC1
• InChI: InChI=1S/C24H29FN2O4/c1-29-20-6-7-21(25)17(13-20)15-27-11-9-19(10-12-27)31-23-14-16(3-8-22(23)30-2)24(28)26-18-4-5-18/h3,6-8,13-14,18-19H,4-5,9-12,15H2,1-2H3,(H,26,28)
• InChIKey: DLJOOXMWBORMCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-({1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• IUPAC传统名: N-cyclopropyl-3-({1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl}oxy)-4-methoxybenzamide
• 别名: N-cyclopropyl-3-{[1-(2-fluoro-5-methoxybenzyl)-4-piperidinyl]oxy}-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.807402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2330949
• LogD (pH = 7.4): 2.7220478
• Log P: 2.9340942
• 摩尔折射率: 116.914 cm^3
• 极化性: 44.783894 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.62
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6