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

• ChemBase编号: 330204
• 分子式: C23H31N3O3S
• 平均质量: 429.57554
• 单一同位素质量: 429.20861287
• SMILES: c1(C(=O)N2CC(CCC(=O)N(CCc3ncccc3)C)CCC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCC(C1)CCC(=O)N(CCc1ccccn1)C
• InChI: InChI=1S/C23H31N3O3S/c1-25(15-12-19-7-3-4-13-24-19)22(27)11-8-18-6-5-14-26(16-18)23(28)21-10-9-20(29-21)17-30-2/h3-4,7,9-10,13,18H,5-6,8,11-12,14-17H2,1-2H3
• InChIKey: BCIGXOBKOZSOOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1725633
• LogD (pH = 7.4): 2.2159524
• Log P: 2.2165368
• 摩尔折射率: 120.5772 cm^3
• 极化性: 46.214394 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.31
• LOG S: -4.43
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 8