2-(2-acetamidoethyl)-N-[3-(3-methylphenyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 864536
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C(=O)(N1C(CCNC(=O)C)CCCC1)Nc1cc(c2cc(ccc2)C)ccc1
• Canonical SMILES: CC(=O)NCCC1CCCCN1C(=O)Nc1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C23H29N3O2/c1-17-7-5-8-19(15-17)20-9-6-10-21(16-20)25-23(28)26-14-4-3-11-22(26)12-13-24-18(2)27/h5-10,15-16,22H,3-4,11-14H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: AHJQUKUPWLEKNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-acetamidoethyl)-N-[3-(3-methylphenyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 2-(2-acetamidoethyl)-N-[3-(3-methylphenyl)phenyl]piperidine-1-carboxamide
• 别名: 2-[2-(acetylamino)ethyl]-N-(3'-methylbiphenyl-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.256658
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4773653
• LogD (pH = 7.4): 3.4773648
• Log P: 3.4773653
• 摩尔折射率: 113.6397 cm^3
• 极化性: 44.285378 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.11
• LOG S: -4.62
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5