N-[1-(1-{[4-(propan-2-yloxy)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopropanecarboxamide

• ChemBase编号: 508741
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(OC(C)C)cc1)NC(=O)C1CC1
• Canonical SMILES: CC(Oc1ccc(cc1)CN1CCC(CC1)n1nccc1NC(=O)C1CC1)C
• InChI: InChI=1S/C22H30N4O2/c1-16(2)28-20-7-3-17(4-8-20)15-25-13-10-19(11-14-25)26-21(9-12-23-26)24-22(27)18-5-6-18/h3-4,7-9,12,16,18-19H,5-6,10-11,13-15H2,1-2H3,(H,24,27)
• InChIKey: LTBCNLYSGCIOEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{[4-(propan-2-yloxy)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]cyclopropanecarboxamide
• IUPAC传统名: N-(2-{1-[(4-isopropoxyphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)cyclopropanecarboxamide
• 别名: N-{1-[1-(4-isopropoxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.115224905
• LogD (pH = 7.4): 1.8837699
• Log P: 2.8748944
• 摩尔折射率: 122.1712 cm^3
• 极化性: 42.52999 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -5.57
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6