N-(3-methoxyphenyl)-4-[2-(phenylcarbamoyl)ethyl]piperidine-1-carboxamide

• ChemBase编号: 519361
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1ccccc1)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)N1CCC(CC1)CCC(=O)Nc1ccccc1
• InChI: InChI=1S/C22H27N3O3/c1-28-20-9-5-8-19(16-20)24-22(27)25-14-12-17(13-15-25)10-11-21(26)23-18-6-3-2-4-7-18/h2-9,16-17H,10-15H2,1H3,(H,23,26)(H,24,27)
• InChIKey: BLUJFYBSMDDWOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxyphenyl)-4-[2-(phenylcarbamoyl)ethyl]piperidine-1-carboxamide
• IUPAC传统名: N-(3-methoxyphenyl)-4-[2-(phenylcarbamoyl)ethyl]piperidine-1-carboxamide
• 别名: 4-(3-anilino-3-oxopropyl)-N-(3-methoxyphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.979701
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3076742
• LogD (pH = 7.4): 3.3076732
• Log P: 3.3076742
• 摩尔折射率: 111.6896 cm^3
• 极化性: 41.814243 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.94
• LOG S: -5.59
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5