N-(1-{1-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide

• ChemBase编号: 480921
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(c(c2)C)O)C)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)Cc1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C22H30N4O3/c1-15-11-17(12-16(2)21(15)27)13-25-8-4-19(5-9-25)26-20(3-7-23-26)24-22(28)18-6-10-29-14-18/h3,7,11-12,18-19,27H,4-6,8-10,13-14H2,1-2H3,(H,24,28)
• InChIKey: DLFFDJIEQWGJMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)oxolane-3-carboxamide
• IUPAC传统名: N-(2-{1-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)oxolane-3-carboxamide
• 别名: N-{1-[1-(4-hydroxy-3,5-dimethylbenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 10.220804
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.61686695
• LogD (pH = 7.4): 1.1142826
• Log P: 2.1643372
• 摩尔折射率: 125.2004 cm^3
• 极化性: 43.00668 Å^3
• 极化表面积: 79.62 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: 2
• Log P: 1.71
• LOG S: -4.64
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5