N-(3-carbamoyl-4-methoxyphenyl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

• ChemBase编号: 742199
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: C(=O)(N1CCC(CC1)OCc1cnccc1)Nc1cc(C(=O)N)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N)NC(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C20H24N4O4/c1-27-18-5-4-15(11-17(18)19(21)25)23-20(26)24-9-6-16(7-10-24)28-13-14-3-2-8-22-12-14/h2-5,8,11-12,16H,6-7,9-10,13H2,1H3,(H2,21,25)(H,23,26)
• InChIKey: AZVVBWNZTIWQAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-carbamoyl-4-methoxyphenyl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• IUPAC传统名: N-(3-carbamoyl-4-methoxyphenyl)-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• 别名: N-[3-(aminocarbonyl)-4-methoxyphenyl]-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.175006
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.42556936
• LogD (pH = 7.4): 0.48489344
• Log P: 0.4857186
• 摩尔折射率: 105.8639 cm^3
• 极化性: 39.59406 Å^3
• 极化表面积: 106.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.58
• LOG S: -1.2
• 极化表面积: 106.78 Å^2
• 可自由旋转的化学键: 6