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

• ChemBase编号: 679068
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(c([nH]nc1C)C)CNC(=O)c1ccc(CC2CNCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CC1CCCNC1)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H26N4O/c1-13-18(14(2)23-22-13)12-21-19(24)17-7-5-15(6-8-17)10-16-4-3-9-20-11-16/h5-8,16,20H,3-4,9-12H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: VWFZWXWODYCGBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.755472
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.1950202
• LogD (pH = 7.4): -0.62706494
• Log P: 2.034738
• 摩尔折射率: 98.0193 cm^3
• 极化性: 36.692818 Å^3
• 极化表面积: 69.81 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: 3
• Log P: 2.66
• LOG S: -3.85
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5