N-cyclopropyl-4-methoxy-3-[(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)oxy]benzamide

• ChemBase编号: 371868
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: n1c(cc([nH]1)CC(C)C)CN1CCC(Oc2cc(C(=O)NC3CC3)ccc2OC)CC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)Cc1n[nH]c(c1)CC(C)C)C(=O)NC1CC1
• InChI: InChI=1S/C24H34N4O3/c1-16(2)12-19-14-20(27-26-19)15-28-10-8-21(9-11-28)31-23-13-17(4-7-22(23)30-3)24(29)25-18-5-6-18/h4,7,13-14,16,18,21H,5-6,8-12,15H2,1-3H3,(H,25,29)(H,26,27)
• InChIKey: LQPFIGXNFRFFRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methoxy-3-[(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)oxy]benzamide
• IUPAC传统名: N-cyclopropyl-4-methoxy-3-[(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)oxy]benzamide
• 别名: N-cyclopropyl-3-({1-[(5-isobutyl-1H-pyrazol-3-yl)methyl]-4-piperidinyl}oxy)-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.223491
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4326168
• LogD (pH = 7.4): 2.6829226
• Log P: 2.7883909
• 摩尔折射率: 122.2229 cm^3
• 极化性: 46.687412 Å^3
• 极化表面积: 79.48 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: 5
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.95
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 7