4-(2-methoxyphenoxy)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidine

• ChemBase编号: 357086
• 分子式: C19H23NO4S
• 平均质量: 361.45522
• 单一同位素质量: 361.13477922
• SMILES: c1(C(=O)N2CCC(Oc3c(OC)cccc3)CC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCC(CC1)Oc1ccccc1OC
• InChI: InChI=1S/C19H23NO4S/c1-22-16-5-3-4-6-17(16)23-14-9-11-20(12-10-14)19(21)18-8-7-15(24-18)13-25-2/h3-8,14H,9-13H2,1-2H3
• InChIKey: OSQCRIBXBBVDCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenoxy)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidine
• IUPAC传统名: 4-(2-methoxyphenoxy)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidine
• 别名: 4-(2-methoxyphenoxy)-1-{5-[(methylthio)methyl]-2-furoyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4611473
• LogD (pH = 7.4): 2.4611473
• Log P: 2.4611473
• 摩尔折射率: 99.2951 cm^3
• 极化性: 38.059017 Å^3
• 极化表面积: 51.91 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: 4
• 质子供体: 0
• Log P: 2.76
• LOG S: -4.19
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 6