3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]benzamide

• ChemBase编号: 386083
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: c1(c(nn(c1)C)C)C(NC(=O)c1cc(OC2CCN(CC2)C2CCCC2)ccc1)C
• Canonical SMILES: Cn1nc(c(c1)C(NC(=O)c1cccc(c1)OC1CCN(CC1)C1CCCC1)C)C
• InChI: InChI=1S/C24H34N4O2/c1-17(23-16-27(3)26-18(23)2)25-24(29)19-7-6-10-22(15-19)30-21-11-13-28(14-12-21)20-8-4-5-9-20/h6-7,10,15-17,20-21H,4-5,8-9,11-14H2,1-3H3,(H,25,29)
• InChIKey: RPRIOXHTTFCIAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]benzamide
• IUPAC传统名: 3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[1-(1,3-dimethylpyrazol-4-yl)ethyl]benzamide
• 别名: 3-[(1-cyclopentyl-4-piperidinyl)oxy]-N-[1-(1,3-dimethyl-1H-pyrazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.558799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41175252
• LogD (pH = 7.4): 0.8812328
• Log P: 2.9716773
• 摩尔折射率: 130.8869 cm^3
• 极化性: 45.92362 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -5.84
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6