2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methoxybenzamide

• ChemBase编号: 595398
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: c1(C(=O)NCc2c(n(nc2)C)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1cnn(c1C)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H34N4O3/c1-17-18(16-26-27(17)2)15-25-24(29)22-14-21(30-3)8-9-23(22)31-20-10-12-28(13-11-20)19-6-4-5-7-19/h8-9,14,16,19-20H,4-7,10-13,15H2,1-3H3,(H,25,29)
• InChIKey: ACLDCTSBMQEAMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methoxybenzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-5-methoxybenzamide
• 别名: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.6104355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.90756154
• LogD (pH = 7.4): 0.41303226
• Log P: 2.4656222
• 摩尔折射率: 133.4895 cm^3
• 极化性: 46.607544 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 2.59
• LOG S: -5.55
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6