3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide

• ChemBase编号: 373051
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: n1[nH]cc(c1)CCNC(=O)c1cc(OC2CCN(CC(C)(C)C)CC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)OC1CCN(CC1)CC(C)(C)C)NCCc1c[nH]nc1
• InChI: InChI=1S/C22H32N4O2/c1-22(2,3)16-26-11-8-19(9-12-26)28-20-6-4-5-18(13-20)21(27)23-10-7-17-14-24-25-15-17/h4-6,13-15,19H,7-12,16H2,1-3H3,(H,23,27)(H,24,25)
• InChIKey: FFYROBIGPAGLNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
• IUPAC传统名: 3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide
• 别名: 3-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-[2-(1H-pyrazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.119806
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4462468
• LogD (pH = 7.4): 1.0224422
• Log P: 2.8563194
• 摩尔折射率: 113.1447 cm^3
• 极化性: 43.13242 Å^3
• 极化表面积: 70.25 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: 4
• 质子供体: 2
• Log P: 2.94
• LOG S: -4.57
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 8