N-[2-(2-fluorophenyl)-1-(1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)ethyl]-N-methyl-3-(methylsulfanyl)propanamide

• ChemBase编号: 473209
• 分子式: C27H34FN5OS
• 平均质量: 495.6551632
• 单一同位素质量: 495.24680995
• SMILES: n1(c(CN2CCC(C(N(C(=O)CCSC)C)Cc3c(F)cccc3)CC2)ccc1)c1ncccn1
• Canonical SMILES: CSCCC(=O)N(C(C1CCN(CC1)Cc1cccn1c1ncccn1)Cc1ccccc1F)C
• InChI: InChI=1S/C27H34FN5OS/c1-31(26(34)12-18-35-2)25(19-22-7-3-4-9-24(22)28)21-10-16-32(17-11-21)20-23-8-5-15-33(23)27-29-13-6-14-30-27/h3-9,13-15,21,25H,10-12,16-20H2,1-2H3
• InChIKey: BJWQTMWECMEXIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-1-(1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-4-yl)ethyl]-N-methyl-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-1-(1-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperidin-4-yl)ethyl]-N-methyl-3-(methylsulfanyl)propanamide
• 别名: N-[2-(2-fluorophenyl)-1-(1-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-4-piperidinyl)ethyl]-N-methyl-3-(methylthio)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8994082
• LogD (pH = 7.4): 3.6735444
• Log P: 4.539486
• 摩尔折射率: 151.7166 cm^3
• 极化性: 54.104332 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.65
• LOG S: -4.99
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 9