4-{2-[(3-methoxyphenyl)carbamoyl]ethyl}-N-(2-phenylethyl)piperidine-1-carboxamide

• ChemBase编号: 740260
• 分子式: C24H31N3O3
• 平均质量: 409.52124
• 单一同位素质量: 409.23654187
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc(OC)ccc1)NCCc1ccccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C24H31N3O3/c1-30-22-9-5-8-21(18-22)26-23(28)11-10-20-13-16-27(17-14-20)24(29)25-15-12-19-6-3-2-4-7-19/h2-9,18,20H,10-17H2,1H3,(H,25,29)(H,26,28)
• InChIKey: GQBCVIYAZWLZIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(3-methoxyphenyl)carbamoyl]ethyl}-N-(2-phenylethyl)piperidine-1-carboxamide
• IUPAC传统名: 4-{2-[(3-methoxyphenyl)carbamoyl]ethyl}-N-(2-phenylethyl)piperidine-1-carboxamide
• 别名: 4-{3-[(3-methoxyphenyl)amino]-3-oxopropyl}-N-(2-phenylethyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.774632
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.30324
• LogD (pH = 7.4): 3.3032398
• Log P: 3.30324
• 摩尔折射率: 119.4988 cm^3
• 极化性: 45.508537 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 3.78
• LOG S: -6.26
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7