N-(1-{1-[3-(furan-2-yl)propanoyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methyl-3-(methylsulfanyl)propanamide

• ChemBase编号: 647243
• 分子式: C26H36N2O4S
• 平均质量: 472.64004
• 单一同位素质量: 472.23957864
• SMILES: N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)CCc2occc2)CC1)(C(=O)CCSC)C
• Canonical SMILES: CSCCC(=O)N(C(C1CCN(CC1)C(=O)CCc1ccco1)Cc1cccc(c1)OC)C
• InChI: InChI=1S/C26H36N2O4S/c1-27(25(29)13-17-33-3)24(19-20-6-4-7-23(18-20)31-2)21-11-14-28(15-12-21)26(30)10-9-22-8-5-16-32-22/h4-8,16,18,21,24H,9-15,17,19H2,1-3H3
• InChIKey: JWBHAEMGXUZTLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[3-(furan-2-yl)propanoyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methyl-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-(1-{1-[3-(furan-2-yl)propanoyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methyl-3-(methylsulfanyl)propanamide
• 别名: N-[1-{1-[3-(2-furyl)propanoyl]-4-piperidinyl}-2-(3-methoxyphenyl)ethyl]-N-methyl-3-(methylthio)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2879858
• LogD (pH = 7.4): 3.287986
• Log P: 3.287986
• 摩尔折射率: 133.2496 cm^3
• 极化性: 51.676666 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.59
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 9