N-[(1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)methyl]-4-fluorobenzamide

• ChemBase编号: 473723
• 分子式: C25H29FN4O
• 平均质量: 420.5223632
• 单一同位素质量: 420.23253979
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)Cc1c(C)cc(cc1n1cccn1)C
• InChI: InChI=1S/C25H29FN4O/c1-18-13-19(2)23(24(14-18)30-12-4-10-28-30)17-29-11-3-5-20(16-29)15-27-25(31)21-6-8-22(26)9-7-21/h4,6-10,12-14,20H,3,5,11,15-17H2,1-2H3,(H,27,31)
• InChIKey: BDEVBPUITMMABV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)methyl]-4-fluorobenzamide
• IUPAC传统名: N-[(1-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)methyl]-4-fluorobenzamide
• 别名: N-({1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-3-piperidinyl}methyl)-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.762904
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2693015
• LogD (pH = 7.4): 2.7617226
• Log P: 4.556362
• 摩尔折射率: 123.4765 cm^3
• 极化性: 46.69414 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.67
• LOG S: -5.87
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6