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

• ChemBase编号: 856096
• 分子式: C22H28N4O3
• 平均质量: 396.48272
• 单一同位素质量: 396.21614078
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(C(=O)C)ccc2)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C22H28N4O3/c1-16(27)18-4-2-3-17(13-18)14-25-10-6-20(7-11-25)26-21(5-9-23-26)24-22(28)19-8-12-29-15-19/h2-5,9,13,19-20H,6-8,10-12,14-15H2,1H3,(H,24,28)
• InChIKey: LJNCMOILJSCOKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.383372
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.86530507
• LogD (pH = 7.4): 0.7896084
• Log P: 1.1693786
• 摩尔折射率: 123.5399 cm^3
• 极化性: 42.60614 Å^3
• 极化表面积: 76.46 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: 6
• 质子供体: 1
• Log P: 0.92
• LOG S: -3.99
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6