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

• ChemBase编号: 447766
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(n(ncc1)C1CCN(CC2=Cc3c(OC2)c(OC)ccc3)CC1)NC(=O)C
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CCC(CC1)n1nccc1NC(=O)C
• InChI: InChI=1S/C21H26N4O3/c1-15(26)23-20-6-9-22-25(20)18-7-10-24(11-8-18)13-16-12-17-4-3-5-19(27-2)21(17)28-14-16/h3-6,9,12,18H,7-8,10-11,13-14H2,1-2H3,(H,23,26)
• InChIKey: GNCIHNDQHIRTDQ-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)acetamide
• IUPAC传统名: N-(2-{1-[(8-methoxy-2H-chromen-3-yl)methyl]piperidin-4-yl}pyrazol-3-yl)acetamide
• 别名: N-(1-{1-[(8-methoxy-2H-chromen-3-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.613116
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2123513
• LogD (pH = 7.4): 0.55187535
• Log P: 1.2551268
• 摩尔折射率: 120.1818 cm^3
• 极化性: 41.20729 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.91
• LOG S: -4.28
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 4