N-[3-(3-fluorophenyl)phenyl]-1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]piperidine-4-carboxamide

• ChemBase编号: 345410
• 分子式: C22H24FN5O
• 平均质量: 393.4572632
• 单一同位素质量: 393.19648863
• SMILES: n1c([nH]nc1C)CN1CCC(C(=O)Nc2cc(c3cc(F)ccc3)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1[nH]nc(n1)C)Nc1cccc(c1)c1cccc(c1)F
• InChI: InChI=1S/C22H24FN5O/c1-15-24-21(27-26-15)14-28-10-8-16(9-11-28)22(29)25-20-7-3-5-18(13-20)17-4-2-6-19(23)12-17/h2-7,12-13,16H,8-11,14H2,1H3,(H,25,29)(H,24,26,27)
• InChIKey: HCZKMQSRXIZXRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3-fluorophenyl)phenyl]-1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]piperidine-4-carboxamide
• IUPAC传统名: N-[3-(3-fluorophenyl)phenyl]-1-[(5-methyl-2H-1,2,4-triazol-3-yl)methyl]piperidine-4-carboxamide
• 别名: N-(3'-fluorobiphenyl-3-yl)-1-[(3-methyl-1H-1,2,4-triazol-5-yl)methyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.537647
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5268962
• LogD (pH = 7.4): 3.514514
• Log P: 3.600019
• 摩尔折射率: 113.4254 cm^3
• 极化性: 43.085777 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 2.9
• LOG S: -4.54
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5