N-benzyl-N-methyl-3-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-yl)propanamide

• ChemBase编号: 490895
• 分子式: C23H30N2O3S
• 平均质量: 414.5609
• 单一同位素质量: 414.19771383
• SMILES: c1(C(=O)N2CCC(CCC(=O)N(Cc3ccccc3)C)CC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCC(CC1)CCC(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C23H30N2O3S/c1-24(16-19-6-4-3-5-7-19)22(26)11-8-18-12-14-25(15-13-18)23(27)21-10-9-20(28-21)17-29-2/h3-7,9-10,18H,8,11-17H2,1-2H3
• InChIKey: AZCHCGGATHHQAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-3-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-benzyl-N-methyl-3-(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-4-yl)propanamide
• 别名: N-benzyl-N-methyl-3-(1-{5-[(methylthio)methyl]-2-furoyl}-4-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0377707
• LogD (pH = 7.4): 3.0377707
• Log P: 3.0377707
• 摩尔折射率: 118.6339 cm^3
• 极化性: 45.262577 Å^3
• 极化表面积: 53.76 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: 2.48
• LOG S: -5.72
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7