N-(1-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)pyridine-3-carboxamide

• ChemBase编号: 346670
• 分子式: C23H25N5O4
• 平均质量: 435.4757
• 单一同位素质量: 435.19065431
• SMILES: c1(n(ncc1)C1CCN(Cc2cc3c(c(c2)OC)OCO3)CC1)NC(=O)c1cnccc1
• Canonical SMILES: COc1cc(CN2CCC(CC2)n2nccc2NC(=O)c2cccnc2)cc2c1OCO2
• InChI: InChI=1S/C23H25N5O4/c1-30-19-11-16(12-20-22(19)32-15-31-20)14-27-9-5-18(6-10-27)28-21(4-8-25-28)26-23(29)17-3-2-7-24-13-17/h2-4,7-8,11-13,18H,5-6,9-10,14-15H2,1H3,(H,26,29)
• InChIKey: ZUPBFKOJKCMSQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)pyridine-3-carboxamide
• IUPAC传统名: N-(2-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}pyrazol-3-yl)pyridine-3-carboxamide
• 别名: N-(1-{1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.002336
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.66105276
• LogD (pH = 7.4): 1.0640872
• Log P: 1.5814507
• 摩尔折射率: 129.8851 cm^3
• 极化性: 45.218372 Å^3
• 极化表面积: 90.74 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: 8
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.67
• 极化表面积: 90.74 Å^2
• 可自由旋转的化学键: 5