N-(1-{1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)pyridine-3-carboxamide

• ChemBase编号: 358080
• 分子式: C25H27N5O3
• 平均质量: 445.51358
• 单一同位素质量: 445.21138975
• SMILES: c1(n(ncc1)C1CCN(CC2=Cc3c(OC2)ccc(c3)OC)CC1)NC(=O)c1cnccc1
• Canonical SMILES: COc1ccc2c(c1)C=C(CO2)CN1CCC(CC1)n1nccc1NC(=O)c1cccnc1
• InChI: InChI=1S/C25H27N5O3/c1-32-22-4-5-23-20(14-22)13-18(17-33-23)16-29-11-7-21(8-12-29)30-24(6-10-27-30)28-25(31)19-3-2-9-26-15-19/h2-6,9-10,13-15,21H,7-8,11-12,16-17H2,1H3,(H,28,31)
• InChIKey: ZQYYHALFDCTSBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)pyridine-3-carboxamide
• IUPAC传统名: N-(2-{1-[(6-methoxy-2H-chromen-3-yl)methyl]piperidin-4-yl}pyrazol-3-yl)pyridine-3-carboxamide
• 别名: N-(1-{1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.0023365
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.56229615
• LogD (pH = 7.4): 1.2036582
• Log P: 1.8916289
• 摩尔折射率: 138.6954 cm^3
• 极化性: 48.03441 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 2.38
• LOG S: -4.72
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5