N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-3-(piperidin-4-ylmethyl)benzamide

• ChemBase编号: 733960
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1[nH]c(cc1C)CC(NC(=O)c1cc(CC2CCNCC2)ccc1)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1cccc(c1)CC1CCNCC1
• InChI: InChI=1S/C20H28N4O/c1-14(10-19-11-15(2)23-24-19)22-20(25)18-5-3-4-17(13-18)12-16-6-8-21-9-7-16/h3-5,11,13-14,16,21H,6-10,12H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: LSEJRLRJMNCERM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.703785
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.0791327
• LogD (pH = 7.4): -0.6209137
• Log P: 2.153759
• 摩尔折射率: 102.1083 cm^3
• 极化性: 38.61721 Å^3
• 极化表面积: 69.81 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: 3
• Log P: 2.49
• LOG S: -3.81
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6