4-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-methoxybenzamide

• ChemBase编号: 339178
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: n1n(cc(c1)CNC(=O)c1cc(c(OC2CCN(CC2)C2CCCC2)cc1)OC)CC
• Canonical SMILES: CCn1ncc(c1)CNC(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H34N4O3/c1-3-28-17-18(16-26-28)15-25-24(29)19-8-9-22(23(14-19)30-2)31-21-10-12-27(13-11-21)20-6-4-5-7-20/h8-9,14,16-17,20-21H,3-7,10-13,15H2,1-2H3,(H,25,29)
• InChIKey: NLLHGLKGPTZDNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-methoxybenzamide
• IUPAC传统名: 4-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(1-ethylpyrazol-4-yl)methyl]-3-methoxybenzamide
• 别名: 4-[(1-cyclopentyl-4-piperidinyl)oxy]-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-3-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.56816
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7400838
• LogD (pH = 7.4): 0.6067185
• Log P: 2.6228688
• 摩尔折射率: 133.0884 cm^3
• 极化性: 46.685223 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.62
• LOG S: -5.69
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6