N-[(1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]acetamide

• ChemBase编号: 556605
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CN1CC(CNC(=O)C)CCC1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)Cc1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C18H23ClN4O/c1-13(24)20-9-14-3-2-8-23(11-14)12-16-10-21-22-18(16)15-4-6-17(19)7-5-15/h4-7,10,14H,2-3,8-9,11-12H2,1H3,(H,20,24)(H,21,22)
• InChIKey: PHFMCKHSXURPFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]acetamide
• 别名: N-[(1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]acetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.453593
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6521287
• LogD (pH = 7.4): 1.0467733
• Log P: 2.3881288
• 摩尔折射率: 97.4019 cm^3
• 极化性: 38.52369 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.25
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5