N-(1-{1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

• ChemBase编号: 706366
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: c1(n(ncc1)C1CCN(CC2=Cc3c(OC2)c(OC)ccc3)CC1)NC(=O)C1CC1
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CCC(CC1)n1nccc1NC(=O)C1CC1
• InChI: InChI=1S/C23H28N4O3/c1-29-20-4-2-3-18-13-16(15-30-22(18)20)14-26-11-8-19(9-12-26)27-21(7-10-24-27)25-23(28)17-5-6-17/h2-4,7,10,13,17,19H,5-6,8-9,11-12,14-15H2,1H3,(H,25,28)
• InChIKey: WYHIBBQUYBYYJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)cyclopropanecarboxamide
• IUPAC传统名: N-(2-{1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-4-yl}pyrazol-3-yl)cyclopropanecarboxamide
• 别名: N-(1-{1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.441416
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.43238825
• LogD (pH = 7.4): 1.3318187
• Log P: 2.034923
• 摩尔折射率: 127.581 cm^3
• 极化性: 44.161003 Å^3
• 极化表面积: 68.62 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: 6
• 质子供体: 1
• Log P: 2.26
• LOG S: -5.26
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5