N-(1-{1-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

• ChemBase编号: 654492
• 分子式: C21H27ClN4O3
• 平均质量: 418.91708
• 单一同位素质量: 418.17716842
• SMILES: c1(n(ncc1)C1CCN(Cc2c(c(c(cc2)OC)OC)Cl)CC1)NC(=O)C1CC1
• Canonical SMILES: COc1c(OC)ccc(c1Cl)CN1CCC(CC1)n1nccc1NC(=O)C1CC1
• InChI: InChI=1S/C21H27ClN4O3/c1-28-17-6-5-15(19(22)20(17)29-2)13-25-11-8-16(9-12-25)26-18(7-10-23-26)24-21(27)14-3-4-14/h5-7,10,14,16H,3-4,8-9,11-13H2,1-2H3,(H,24,27)
• InChIKey: PYTQMFQQHOHPOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide
• IUPAC传统名: N-(2-{1-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)cyclopropanecarboxamide
• 别名: N-{1-[1-(2-chloro-3,4-dimethoxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6908695
• LogD (pH = 7.4): 2.2661119
• Log P: 2.547885
• 摩尔折射率: 124.2718 cm^3
• 极化性: 43.293903 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 2.1
• LOG S: -4.88
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5