ethyl 3-[(2-methylphenyl)methyl]-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidine-3-carboxylate

• ChemBase编号: 830051
• 分子式: C23H29NO4S
• 平均质量: 415.54566
• 单一同位素质量: 415.18172941
• SMILES: C1(CN(C(=O)c2oc(cc2)CSC)CCC1)(C(=O)OCC)Cc1c(C)cccc1
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCC(C1)(Cc1ccccc1C)C(=O)OCC
• InChI: InChI=1S/C23H29NO4S/c1-4-27-22(26)23(14-18-9-6-5-8-17(18)2)12-7-13-24(16-23)21(25)20-11-10-19(28-20)15-29-3/h5-6,8-11H,4,7,12-16H2,1-3H3
• InChIKey: TXGXVWCUSQTMIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(2-methylphenyl)methyl]-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-[(2-methylphenyl)methyl]-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidine-3-carboxylate
• 别名: ethyl 3-(2-methylbenzyl)-1-{5-[(methylthio)methyl]-2-furoyl}-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.3461356
• LogD (pH = 7.4): 4.3461356
• Log P: 4.3461356
• 摩尔折射率: 116.8315 cm^3
• 极化性: 44.748657 Å^3
• 极化表面积: 59.75 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: 4
• 质子供体: 0
• Log P: 4.59
• LOG S: -5.35
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 5