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

• ChemBase编号: 622778
• 分子式: C23H29N3O3S
• 平均质量: 427.55966
• 单一同位素质量: 427.1929628
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc(OC)ccc1)Nc1c(SC)cccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C(=O)Nc1ccccc1SC
• InChI: InChI=1S/C23H29N3O3S/c1-29-19-7-5-6-18(16-19)24-22(27)11-10-17-12-14-26(15-13-17)23(28)25-20-8-3-4-9-21(20)30-2/h3-9,16-17H,10-15H2,1-2H3,(H,24,27)(H,25,28)
• InChIKey: FVZVOPOXZYCWPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.440102
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9358914
• LogD (pH = 7.4): 3.9358876
• Log P: 3.9358914
• 摩尔折射率: 124.4485 cm^3
• 极化性: 46.70229 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.47
• LOG S: -6.17
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5