1-(furan-2-ylmethyl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 771615
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: C(=O)(C1CN(Cc2occc2)CCC1)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)C1CCCN(C1)Cc1ccco1)C
• InChI: InChI=1S/C20H26N2O2S/c1-21(13-16-6-3-9-19(12-16)25-2)20(23)17-7-4-10-22(14-17)15-18-8-5-11-24-18/h3,5-6,8-9,11-12,17H,4,7,10,13-15H2,1-2H3
• InChIKey: XBMLSQNAXISRRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-(2-furylmethyl)-N-methyl-N-[3-(methylthio)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.2193916
• LogD (pH = 7.4): 1.9429041
• Log P: 3.1970072
• 摩尔折射率: 104.2066 cm^3
• 极化性: 40.245537 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 2.8
• LOG S: -4.21
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6