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

• ChemBase编号: 625708
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(c(cc2C)C)C)CC1)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1ccnn1C1CCN(CC1)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C23H32N4O2/c1-16-12-18(3)20(13-17(16)2)14-26-9-5-21(6-10-26)27-22(4-8-24-27)25-23(28)19-7-11-29-15-19/h4,8,12-13,19,21H,5-7,9-11,14-15H2,1-3H3,(H,25,28)
• InChIKey: SIWXPVLMYIIPPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.384305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06216482
• LogD (pH = 7.4): 1.5186087
• Log P: 3.1519952
• 摩尔折射率: 128.2607 cm^3
• 极化性: 44.156616 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: 2.88
• LOG S: -5.07
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5