N-(1,4-dimethyl-1H-pyrazol-5-yl)-3-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}benzamide

• ChemBase编号: 590981
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(NC(=O)c2cc(CN3C(c4ncccc4)CCCC3)ccc2)c(cnn1C)C
• Canonical SMILES: O=C(c1cccc(c1)CN1CCCCC1c1ccccn1)Nc1c(C)cnn1C
• InChI: InChI=1S/C23H27N5O/c1-17-15-25-27(2)22(17)26-23(29)19-9-7-8-18(14-19)16-28-13-6-4-11-21(28)20-10-3-5-12-24-20/h3,5,7-10,12,14-15,21H,4,6,11,13,16H2,1-2H3,(H,26,29)
• InChIKey: LHNVMUNJNNKFHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dimethyl-1H-pyrazol-5-yl)-3-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}benzamide
• IUPAC传统名: N-(2,4-dimethylpyrazol-3-yl)-3-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}benzamide
• 别名: N-(1,4-dimethyl-1H-pyrazol-5-yl)-3-[(2-pyridin-2-ylpiperidin-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.232856
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2207496
• LogD (pH = 7.4): 3.554213
• Log P: 3.6876948
• 摩尔折射率: 127.1529 cm^3
• 极化性: 43.810204 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: 2.08
• LOG S: -2.52
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5