N,2-dimethyl-N-[2-phenyl-1-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)ethyl]furan-3-carboxamide

• ChemBase编号: 560391
• 分子式: C28H32N4O2S
• 平均质量: 488.64428
• 单一同位素质量: 488.22459728
• SMILES: c1(C(=O)N(C(C2CCN(Cc3n(c4nccs4)ccc3)CC2)Cc2ccccc2)C)c(occ1)C
• Canonical SMILES: CN(C(=O)c1ccoc1C)C(C1CCN(CC1)Cc1cccn1c1nccs1)Cc1ccccc1
• InChI: InChI=1S/C28H32N4O2S/c1-21-25(12-17-34-21)27(33)30(2)26(19-22-7-4-3-5-8-22)23-10-15-31(16-11-23)20-24-9-6-14-32(24)28-29-13-18-35-28/h3-9,12-14,17-18,23,26H,10-11,15-16,19-20H2,1-2H3
• InChIKey: HHGFNEMIDKCGLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-[2-phenyl-1-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)ethyl]furan-3-carboxamide
• IUPAC传统名: N,2-dimethyl-N-[2-phenyl-1-(1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperidin-4-yl)ethyl]furan-3-carboxamide
• 别名: N,2-dimethyl-N-[2-phenyl-1-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-4-piperidinyl)ethyl]-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5420933
• LogD (pH = 7.4): 4.3151064
• Log P: 5.120389
• 摩尔折射率: 150.824 cm^3
• 极化性: 53.438633 Å^3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.17
• LOG S: -4.58
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 8