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

• ChemBase编号: 516411
• 分子式: C19H23ClFN5O2
• 平均质量: 407.8696232
• 单一同位素质量: 407.1524309
• SMILES: n1cnn(c1)CCC(=O)N1CCC(CC1)CCC(=O)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)C(=O)CCn1cncn1
• InChI: InChI=1S/C19H23ClFN5O2/c20-16-11-15(2-3-17(16)21)24-18(27)4-1-14-5-8-25(9-6-14)19(28)7-10-26-13-22-12-23-26/h2-3,11-14H,1,4-10H2,(H,24,27)
• InChIKey: TVBYYGGMYJMEDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-3-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-3-{1-[3-(1,2,4-triazol-1-yl)propanoyl]piperidin-4-yl}propanamide
• 别名: N-(3-chloro-4-fluorophenyl)-3-{1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-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): 1.9570781
• LogD (pH = 7.4): 1.957318
• Log P: 1.957321
• 摩尔折射率: 117.3916 cm^3
• 极化性: 39.458305 Å^3
• 极化表面积: 80.12 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: 2.44
• LOG S: -4.87
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7