3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide

• ChemBase编号: 556102
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: C(=O)(N(Cc1n[nH]c(c1)C)C)c1cc(OC2CCN(CC2)C2CCCC2)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)OC1CCN(CC1)C1CCCC1)Cc1n[nH]c(c1)C
• InChI: InChI=1S/C23H32N4O2/c1-17-14-19(25-24-17)16-26(2)23(28)18-6-5-9-22(15-18)29-21-10-12-27(13-11-21)20-7-3-4-8-20/h5-6,9,14-15,20-21H,3-4,7-8,10-13,16H2,1-2H3,(H,24,25)
• InChIKey: ABWFEWKCFAWGOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide
• IUPAC传统名: 3-[(1-cyclopentylpiperidin-4-yl)oxy]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide
• 别名: 3-[(1-cyclopentyl-4-piperidinyl)oxy]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.482866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.57793707
• LogD (pH = 7.4): 0.7151752
• Log P: 2.8047652
• 摩尔折射率: 116.1848 cm^3
• 极化性: 44.165157 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -5.12
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6