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

• ChemBase编号: 571864
• 分子式: C22H30N2O2S
• 平均质量: 386.5508
• 单一同位素质量: 386.20279921
• SMILES: C(=O)(c1oc(cc1)CSC)N(C1CN(CCCc2ccccc2)CCC1)C
• Canonical SMILES: CSCc1ccc(o1)C(=O)N(C1CCCN(C1)CCCc1ccccc1)C
• InChI: InChI=1S/C22H30N2O2S/c1-23(22(25)21-13-12-20(26-21)17-27-2)19-11-7-15-24(16-19)14-6-10-18-8-4-3-5-9-18/h3-5,8-9,12-13,19H,6-7,10-11,14-17H2,1-2H3
• InChIKey: KOOFFMQKJXKDIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-[(methylsulfanyl)methyl]-N-[1-(3-phenylpropyl)piperidin-3-yl]furan-2-carboxamide
• IUPAC传统名: N-methyl-5-[(methylsulfanyl)methyl]-N-[1-(3-phenylpropyl)piperidin-3-yl]furan-2-carboxamide
• 别名: N-methyl-5-[(methylthio)methyl]-N-[1-(3-phenylpropyl)-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): 1.0774137
• LogD (pH = 7.4): 2.8368115
• Log P: 3.9085195
• 摩尔折射率: 114.0466 cm^3
• 极化性: 43.665993 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: 4.05
• LOG S: -4.66
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7