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

• ChemBase编号: 661474
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: C(=O)(c1cc(CC2CCNCC2)ccc1)N(CCc1c[nH]nc1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)CC1CCNCC1)CCc1c[nH]nc1
• InChI: InChI=1S/C19H26N4O/c1-23(10-7-17-13-21-22-14-17)19(24)18-4-2-3-16(12-18)11-15-5-8-20-9-6-15/h2-4,12-15,20H,5-11H2,1H3,(H,21,22)
• InChIKey: FJIBNRIRFBDNQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.295641
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0935172
• LogD (pH = 7.4): -0.63646793
• Log P: 2.13819
• 摩尔折射率: 98.0068 cm^3
• 极化性: 36.854645 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: 1.43
• LOG S: -2.8
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6