N-(4-fluoro-2-methylphenyl)-3-(1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)propanamide

• ChemBase编号: 834841
• 分子式: C25H29FN4O
• 平均质量: 420.5223632
• 单一同位素质量: 420.23253979
• SMILES: n1(nccc1)c1cc(CN2CC(CCC(=O)Nc3c(cc(cc3)F)C)CCC2)ccc1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C25H29FN4O/c1-19-15-22(26)9-10-24(19)28-25(31)11-8-20-6-3-13-29(17-20)18-21-5-2-7-23(16-21)30-14-4-12-27-30/h2,4-5,7,9-10,12,14-16,20H,3,6,8,11,13,17-18H2,1H3,(H,28,31)
• InChIKey: BPOIHWKDOKZBLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.628552
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6579782
• LogD (pH = 7.4): 3.2357736
• Log P: 4.8751206
• 摩尔折射率: 123.9783 cm^3
• 极化性: 46.980328 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 4.46
• LOG S: -6.4
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7