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

• ChemBase编号: 538350
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1(n(ncc1)C1CCN(Cc2c(cc(cc2)OC)OC)CC1)NC(=O)C1CCCC1
• Canonical SMILES: COc1cc(OC)ccc1CN1CCC(CC1)n1nccc1NC(=O)C1CCCC1
• InChI: InChI=1S/C23H32N4O3/c1-29-20-8-7-18(21(15-20)30-2)16-26-13-10-19(11-14-26)27-22(9-12-24-27)25-23(28)17-5-3-4-6-17/h7-9,12,15,17,19H,3-6,10-11,13-14,16H2,1-2H3,(H,25,28)
• InChIKey: AQPREOMZFLPOKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441432
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4732685
• LogD (pH = 7.4): 2.2214258
• Log P: 2.8329775
• 摩尔折射率: 128.669 cm^3
• 极化性: 45.05182 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: 3.01
• LOG S: -4.85
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5