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

• ChemBase编号: 530092
• 分子式: C22H29FN4O2
• 平均质量: 400.4896632
• 单一同位素质量: 400.22745441
• SMILES: c1(n(ncc1)C1CCN(Cc2c(ccc(c2)OC)F)CC1)NC(=O)C1CCCC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)n1nccc1NC(=O)C1CCCC1)F
• InChI: InChI=1S/C22H29FN4O2/c1-29-19-6-7-20(23)17(14-19)15-26-12-9-18(10-13-26)27-21(8-11-24-27)25-22(28)16-4-2-3-5-16/h6-8,11,14,16,18H,2-5,9-10,12-13,15H2,1H3,(H,25,28)
• InChIKey: QKWDQONQIIRBHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0917748
• LogD (pH = 7.4): 2.749371
• Log P: 3.1333506
• 摩尔折射率: 122.4222 cm^3
• 极化性: 42.202873 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 3.2
• LOG S: -5.25
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5