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

• ChemBase编号: 525042
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1([nH]nc(c1)CN(C(=O)c1ccc(cc1)C1CNCCC1)C)C1CC1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)C1CCCNC1)Cc1n[nH]c(c1)C1CC1
• InChI: InChI=1S/C20H26N4O/c1-24(13-18-11-19(23-22-18)15-6-7-15)20(25)16-8-4-14(5-9-16)17-3-2-10-21-12-17/h4-5,8-9,11,15,17,21H,2-3,6-7,10,12-13H2,1H3,(H,22,23)
• InChIKey: IUSHAKVRHIXTOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.067956
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0307224
• LogD (pH = 7.4): -0.31833008
• Log P: 2.1877165
• 摩尔折射率: 100.3947 cm^3
• 极化性: 37.883747 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.11
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5