N,2-dimethyl-N-(1-{1-[2-(methylsulfanyl)benzoyl]piperidin-4-yl}-2-phenylethyl)furan-3-carboxamide

• ChemBase编号: 719923
• 分子式: C28H32N2O3S
• 平均质量: 476.63028
• 单一同位素质量: 476.21336389
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)c3c(SC)cccc3)CC2)Cc2ccccc2)C)c(occ1)C
• Canonical SMILES: CSc1ccccc1C(=O)N1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1
• InChI: InChI=1S/C28H32N2O3S/c1-20-23(15-18-33-20)27(31)29(2)25(19-21-9-5-4-6-10-21)22-13-16-30(17-14-22)28(32)24-11-7-8-12-26(24)34-3/h4-12,15,18,22,25H,13-14,16-17,19H2,1-3H3
• InChIKey: ODGJELZJNJMCEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-(1-{1-[2-(methylsulfanyl)benzoyl]piperidin-4-yl}-2-phenylethyl)furan-3-carboxamide
• IUPAC传统名: N,2-dimethyl-N-(1-{1-[2-(methylsulfanyl)benzoyl]piperidin-4-yl}-2-phenylethyl)furan-3-carboxamide
• 别名: N,2-dimethyl-N-(1-{1-[2-(methylthio)benzoyl]-4-piperidinyl}-2-phenylethyl)-3-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.880639
• LogD (pH = 7.4): 4.880639
• Log P: 4.880639
• 摩尔折射率: 139.6004 cm^3
• 极化性: 52.70701 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.91
• LOG S: -5.5
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6