N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-4-(piperidin-1-ylmethyl)benzamide

• ChemBase编号: 491573
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(n(ncc1)C)C(NC(=O)c1ccc(CN2CCCCC2)cc1)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C20H28N4O/c1-3-18(19-11-12-21-23(19)2)22-20(25)17-9-7-16(8-10-17)15-24-13-5-4-6-14-24/h7-12,18H,3-6,13-15H2,1-2H3,(H,22,25)
• InChIKey: GZSOBHMSUQMNDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-4-(piperidin-1-ylmethyl)benzamide
• IUPAC传统名: N-[1-(2-methylpyrazol-3-yl)propyl]-4-(piperidin-1-ylmethyl)benzamide
• 别名: N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-4-(piperidin-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.005524
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.32295945
• LogD (pH = 7.4): 1.2943271
• Log P: 2.850757
• 摩尔折射率: 113.0541 cm^3
• 极化性: 38.688953 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: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.08
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6