N-[4-(3-fluorophenyl)phenyl]-1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 384114
• 分子式: C22H24FN5O
• 平均质量: 393.4572632
• 单一同位素质量: 393.19648863
• SMILES: c1(n(cnn1)C)CN1CC(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1nncn1C)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C22H24FN5O/c1-27-15-24-26-21(27)14-28-11-3-5-18(13-28)22(29)25-20-9-7-16(8-10-20)17-4-2-6-19(23)12-17/h2,4,6-10,12,15,18H,3,5,11,13-14H2,1H3,(H,25,29)
• InChIKey: MXUGEZKKMORKFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-fluorophenyl)phenyl]-1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: N-[4-(3-fluorophenyl)phenyl]-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
• 别名: N-(3'-fluorobiphenyl-4-yl)-1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.918899
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1258836
• LogD (pH = 7.4): 2.4543614
• Log P: 2.5858107
• 摩尔折射率: 113.8532 cm^3
• 极化性: 43.09253 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.37
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5