N-[(1-methylpiperidin-4-yl)methyl]-5-[(methylsulfanyl)methyl]-N-(2-phenylethyl)furan-2-carboxamide

• ChemBase编号: 321846
• 分子式: C22H30N2O2S
• 平均质量: 386.5508
• 单一同位素质量: 386.20279921
• SMILES: c1(C(=O)N(CC2CCN(CC2)C)CCc2ccccc2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N(CC1CCN(CC1)C)CCc1ccccc1
• InChI: InChI=1S/C22H30N2O2S/c1-23-13-10-19(11-14-23)16-24(15-12-18-6-4-3-5-7-18)22(25)21-9-8-20(26-21)17-27-2/h3-9,19H,10-17H2,1-2H3
• InChIKey: MLZJHALOKRBJNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-4-yl)methyl]-5-[(methylsulfanyl)methyl]-N-(2-phenylethyl)furan-2-carboxamide
• IUPAC传统名: N-[(1-methylpiperidin-4-yl)methyl]-5-[(methylsulfanyl)methyl]-N-(2-phenylethyl)furan-2-carboxamide
• 别名: N-[(1-methyl-4-piperidinyl)methyl]-5-[(methylthio)methyl]-N-(2-phenylethyl)-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.29032362
• LogD (pH = 7.4): 1.9048713
• Log P: 3.4671485
• 摩尔折射率: 114.4844 cm^3
• 极化性: 43.742218 Å^3
• 极化表面积: 36.69 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: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.91
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7