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

• ChemBase编号: 655895
• 分子式: C23H25ClFN5O
• 平均质量: 441.9289032
• 单一同位素质量: 441.17316635
• SMILES: n1(c(CN2CCC(CCC(=O)Nc3cc(c(cc3)F)Cl)CC2)ccc1)c1ncccn1
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)Cc1cccn1c1ncccn1
• InChI: InChI=1S/C23H25ClFN5O/c24-20-15-18(5-6-21(20)25)28-22(31)7-4-17-8-13-29(14-9-17)16-19-3-1-12-30(19)23-26-10-2-11-27-23/h1-3,5-6,10-12,15,17H,4,7-9,13-14,16H2,(H,28,31)
• InChIKey: OPPWEDYAGIUNOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1344595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4627429
• LogD (pH = 7.4): 3.1868005
• Log P: 4.4387674
• 摩尔折射率: 131.6974 cm^3
• 极化性: 45.58708 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 4.15
• LOG S: -5.92
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7