N-methyl-5-[(methylsulfanyl)methyl]-N-[1-(2-phenylethyl)piperidin-3-yl]furan-2-carboxamide

• ChemBase编号: 584802
• 分子式: C21H28N2O2S
• 平均质量: 372.52422
• 单一同位素质量: 372.18714915
• SMILES: C(=O)(c1oc(cc1)CSC)N(C1CN(CCc2ccccc2)CCC1)C
• Canonical SMILES: CSCc1ccc(o1)C(=O)N(C1CCCN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C21H28N2O2S/c1-22(21(24)20-11-10-19(25-20)16-26-2)18-9-6-13-23(15-18)14-12-17-7-4-3-5-8-17/h3-5,7-8,10-11,18H,6,9,12-16H2,1-2H3
• InChIKey: CHSSTRKGVUVPGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.81605935
• LogD (pH = 7.4): 2.5901573
• Log P: 3.4639509
• 摩尔折射率: 109.4456 cm^3
• 极化性: 41.822327 Å^3
• 极化表面积: 36.69 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: 0
• Log P: 3.67
• LOG S: -4.51
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6