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

• ChemBase编号: 464261
• 分子式: C27H30N4OS2
• 平均质量: 490.6833
• 单一同位素质量: 490.1861036
• SMILES: n1(c2nccs2)c(CN2CCC(C(N(C(=O)c3sccc3)C)Cc3ccccc3)CC2)ccc1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)Cc1cccn1c1nccs1)Cc1ccccc1)C)c1cccs1
• InChI: InChI=1S/C27H30N4OS2/c1-29(26(32)25-10-6-17-33-25)24(19-21-7-3-2-4-8-21)22-11-15-30(16-12-22)20-23-9-5-14-31(23)27-28-13-18-34-27/h2-10,13-14,17-18,22,24H,11-12,15-16,19-20H2,1H3
• InChIKey: QJZGYTPTSRYCGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1151679
• LogD (pH = 7.4): 4.8881807
• Log P: 5.6934633
• 摩尔折射率: 150.0508 cm^3
• 极化性: 53.47145 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 4.27
• LOG S: -5.19
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8