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

• ChemBase编号: 818565
• 分子式: C23H30N4O4
• 平均质量: 426.5087
• 单一同位素质量: 426.22670546
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCc2cc(OC)ccc2)CC1)NC(=O)C1COCC1
• Canonical SMILES: COc1cccc(c1)CCC(=O)N1CCC(CC1)n1nccc1NC(=O)C1COCC1
• InChI: InChI=1S/C23H30N4O4/c1-30-20-4-2-3-17(15-20)5-6-22(28)26-12-8-19(9-13-26)27-21(7-11-24-27)25-23(29)18-10-14-31-16-18/h2-4,7,11,15,18-19H,5-6,8-10,12-14,16H2,1H3,(H,25,29)
• InChIKey: MVIAVDQSCPKDAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.384283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2353154
• LogD (pH = 7.4): 1.2353882
• Log P: 1.2353895
• 摩尔折射率: 128.5818 cm^3
• 极化性: 44.85635 Å^3
• 极化表面积: 85.69 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: 6
• 质子供体: 1
• Log P: 0.31
• LOG S: -4.84
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6