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

• ChemBase编号: 586909
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(n(ncc1)C)C(NC(=O)c1cc(CC2CCNCC2)ccc1)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1cccc(c1)CC1CCNCC1
• InChI: InChI=1S/C20H28N4O2/c1-24-19(8-11-22-24)18(14-26-2)23-20(25)17-5-3-4-16(13-17)12-15-6-9-21-10-7-15/h3-5,8,11,13,15,18,21H,6-7,9-10,12,14H2,1-2H3,(H,23,25)
• InChIKey: BJTIZICYCMSAEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.088315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5493455
• LogD (pH = 7.4): -1.0923356
• Log P: 1.6823217
• 摩尔折射率: 114.1623 cm^3
• 极化性: 39.305626 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.28
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7