N-(3-chloro-4-fluorophenyl)-3-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidin-4-yl}propanamide

• ChemBase编号: 543807
• 分子式: C20H25ClFN5O2
• 平均质量: 421.8962032
• 单一同位素质量: 421.16808097
• SMILES: n1cnn(c1)CCCC(=O)N1CCC(CC1)CCC(=O)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)C(=O)CCCn1ncnc1
• InChI: InChI=1S/C20H25ClFN5O2/c21-17-12-16(4-5-18(17)22)25-19(28)6-3-15-7-10-26(11-8-15)20(29)2-1-9-27-14-23-13-24-27/h4-5,12-15H,1-3,6-11H2,(H,25,28)
• InChIKey: OLHJUGSSGZKTOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-3-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-3-{1-[4-(1,2,4-triazol-1-yl)butanoyl]piperidin-4-yl}propanamide
• 别名: N-(3-chloro-4-fluorophenyl)-3-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.134459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.245737
• LogD (pH = 7.4): 2.245979
• Log P: 2.2459824
• 摩尔折射率: 122.1466 cm^3
• 极化性: 41.28523 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.54
• LOG S: -5.27
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8