N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-5-[(methylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 587834
• 分子式: C22H28N2O2S
• 平均质量: 384.53492
• 单一同位素质量: 384.18714915
• SMILES: C(=O)(c1oc(cc1)CSC)N(C1CN(C2Cc3c(C2)cccc3)CCC1)C
• Canonical SMILES: CSCc1ccc(o1)C(=O)N(C1CCCN(C1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C22H28N2O2S/c1-23(22(25)21-10-9-20(26-21)15-27-2)18-8-5-11-24(14-18)19-12-16-6-3-4-7-17(16)13-19/h3-4,6-7,9-10,18-19H,5,8,11-15H2,1-2H3
• InChIKey: XWFJNGDBBLJCNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methyl-5-[(methylthio)methyl]-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.7021945
• LogD (pH = 7.4): 2.4562347
• Log P: 3.5636063
• 摩尔折射率: 112.4254 cm^3
• 极化性: 42.85475 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.46
• LOG S: -5.04
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 4