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

• ChemBase编号: 344893
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: c1(n(ncc1)C1CCN(Cc2c(c(OC)ccc2)OC)CC1)NC(=O)c1cnccc1
• Canonical SMILES: COc1c(cccc1OC)CN1CCC(CC1)n1nccc1NC(=O)c1cccnc1
• InChI: InChI=1S/C23H27N5O3/c1-30-20-7-3-5-18(22(20)31-2)16-27-13-9-19(10-14-27)28-21(8-12-25-28)26-23(29)17-6-4-11-24-15-17/h3-8,11-12,15,19H,9-10,13-14,16H2,1-2H3,(H,26,29)
• InChIKey: FRLYTHVGWDGBOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)pyridine-3-carboxamide
• IUPAC传统名: N-(2-{1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)pyridine-3-carboxamide
• 别名: N-{1-[1-(2,3-dimethoxybenzyl)-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): -0.5889514
• LogD (pH = 7.4): 1.1675693
• Log P: 1.8005459
• 摩尔折射率: 130.5814 cm^3
• 极化性: 45.24965 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 1.66
• LOG S: -4.22
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 5