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

• ChemBase编号: 490299
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: C(=O)(N(CCc1c[nH]nc1)C)c1ccc(CC2CNCCC2)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)CC1CCCNC1)CCc1c[nH]nc1
• InChI: InChI=1S/C19H26N4O/c1-23(10-8-17-13-21-22-14-17)19(24)18-6-4-15(5-7-18)11-16-3-2-9-20-12-16/h4-7,13-14,16,20H,2-3,8-12H2,1H3,(H,21,22)
• InChIKey: NKFLTBBWCTZLAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.295625
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.010915
• LogD (pH = 7.4): -0.44534138
• Log P: 2.2161438
• 摩尔折射率: 97.9298 cm^3
• 极化性: 36.85455 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 1.42
• LOG S: -2.79
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6