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

• ChemBase编号: 488703
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(cc(c2)OC)OC)CC1)NC(=O)C1CC1
• Canonical SMILES: COc1cc(CN2CCC(CC2)n2nccc2NC(=O)C2CC2)cc(c1)OC
• InChI: InChI=1S/C21H28N4O3/c1-27-18-11-15(12-19(13-18)28-2)14-24-9-6-17(7-10-24)25-20(5-8-22-25)23-21(26)16-3-4-16/h5,8,11-13,16-17H,3-4,6-7,9-10,14H2,1-2H3,(H,23,26)
• InChIKey: VDLGXJKWGLLRGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.441416
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.54870266
• LogD (pH = 7.4): 1.2181969
• Log P: 1.9438401
• 摩尔折射率: 119.467 cm^3
• 极化性: 41.373093 Å^3
• 极化表面积: 68.62 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 1.89
• LOG S: -4.51
• 极化表面积: 68.62 Å^2