2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-5-methoxybenzamide

• ChemBase编号: 336266
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: n1n(c(cc1CNC(=O)c1c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1)C(=O)NCc1nn(c(c1)C)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C24H34N4O3/c1-17-14-18(26-27(17)2)16-25-24(29)22-15-21(30-3)8-9-23(22)31-20-10-12-28(13-11-20)19-6-4-5-7-19/h8-9,14-15,19-20H,4-7,10-13,16H2,1-3H3,(H,25,29)
• InChIKey: AYXDJPPDBJPZIG-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-3-yl)methyl]-5-methoxybenzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[(1,5-dimethylpyrazol-3-yl)methyl]-5-methoxybenzamide
• 别名: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-5-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.542553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8259598
• LogD (pH = 7.4): 0.49455088
• Log P: 2.547094
• 摩尔折射率: 132.9673 cm^3
• 极化性: 46.60829 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: 2.64
• LOG S: -5.62
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6