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

• ChemBase编号: 689461
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2)C)C)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H30N4O2/c1-16-3-4-18(13-17(16)2)14-25-10-6-20(7-11-25)26-21(5-9-23-26)24-22(27)19-8-12-28-15-19/h3-5,9,13,19-20H,6-8,10-12,14-15H2,1-2H3,(H,24,27)
• InChIKey: ABJDVPWUUMHPGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.384296
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4411651
• LogD (pH = 7.4): 1.2383515
• Log P: 2.638574
• 摩尔折射率: 123.2195 cm^3
• 极化性: 42.39261 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 2.43
• LOG S: -4.81
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5