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

• ChemBase编号: 469351
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1ccccc1)Nc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1NC(=O)N1CCC(CC1)CCC(=O)Nc1ccccc1
• InChI: InChI=1S/C23H29N3O2/c1-2-19-8-6-7-11-21(19)25-23(28)26-16-14-18(15-17-26)12-13-22(27)24-20-9-4-3-5-10-20/h3-11,18H,2,12-17H2,1H3,(H,24,27)(H,25,28)
• InChIKey: SNLHJLIBYPABKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.452236
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.4233356
• LogD (pH = 7.4): 4.423335
• Log P: 4.4233356
• 摩尔折射率: 114.8686 cm^3
• 极化性: 42.905094 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 3.3
• LOG S: -6.19
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5