3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide

• ChemBase编号: 475956
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(CCC(Oc2cc(C(=O)NCCc3c[nH]nc3)ccc2)CC1)C1CCCC1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)C1CCCC1)NCCc1c[nH]nc1
• InChI: InChI=1S/C22H30N4O2/c27-22(23-11-8-17-15-24-25-16-17)18-4-3-7-21(14-18)28-20-9-12-26(13-10-20)19-5-1-2-6-19/h3-4,7,14-16,19-20H,1-2,5-6,8-13H2,(H,23,27)(H,24,25)
• InChIKey: CHTLXOJUDFHZMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
• IUPAC传统名: 3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
• 别名: 3-[(1-cyclopentyl-4-piperidinyl)oxy]-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.11981
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7942584
• LogD (pH = 7.4): 0.49794853
• Log P: 2.5887172
• 摩尔折射率: 111.4156 cm^3
• 极化性: 42.40383 Å^3
• 极化表面积: 70.25 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: 2.3
• LOG S: -4.84
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7