4-[(1-cyclopentylpiperidin-4-yl)oxy]-3-methoxy-N-[3-(1H-pyrazol-1-yl)propyl]benzamide

• ChemBase编号: 832717
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: N1(CCC(Oc2c(cc(C(=O)NCCCn3nccc3)cc2)OC)CC1)C1CCCC1
• Canonical SMILES: COc1cc(ccc1OC1CCN(CC1)C1CCCC1)C(=O)NCCCn1cccn1
• InChI: InChI=1S/C24H34N4O3/c1-30-23-18-19(24(29)25-12-4-14-28-15-5-13-26-28)8-9-22(23)31-21-10-16-27(17-11-21)20-6-2-3-7-20/h5,8-9,13,15,18,20-21H,2-4,6-7,10-12,14,16-17H2,1H3,(H,25,29)
• InChIKey: FVXIORKLAGPAQJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.704267
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9597888
• LogD (pH = 7.4): 0.38696346
• Log P: 2.4032683
• 摩尔折射率: 132.6816 cm^3
• 极化性: 46.76876 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.63
• LOG S: -5.45
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 8