N-(1-{4-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)oxolane-3-carboxamide

• ChemBase编号: 325853
• 分子式: C27H30N4O5
• 平均质量: 490.5509
• 单一同位素质量: 490.22162008
• SMILES: n1(ncc(c1)NC(=O)C1COCC1)c1ccc(C(=O)N2CCC(Oc3c(OC)cccc3)CC2)cc1
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)c1ccc(cc1)n1ncc(c1)NC(=O)C1COCC1
• InChI: InChI=1S/C27H30N4O5/c1-34-24-4-2-3-5-25(24)36-23-10-13-30(14-11-23)27(33)19-6-8-22(9-7-19)31-17-21(16-28-31)29-26(32)20-12-15-35-18-20/h2-9,16-17,20,23H,10-15,18H2,1H3,(H,29,32)
• InChIKey: QTCQWOBTBXIUDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)oxolane-3-carboxamide
• IUPAC传统名: N-(1-{4-[4-(2-methoxyphenoxy)piperidine-1-carbonyl]phenyl}pyrazol-4-yl)oxolane-3-carboxamide
• 别名: N-[1-(4-{[4-(2-methoxyphenoxy)-1-piperidinyl]carbonyl}phenyl)-1H-pyrazol-4-yl]tetrahydro-3-furancarboxamide

理论计算性质

JChem

• Acid pKa: 11.637356
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2216425
• LogD (pH = 7.4): 2.2216277
• Log P: 2.2216516
• 摩尔折射率: 136.5976 cm^3
• 极化性: 51.89143 Å^3
• 极化表面积: 94.92 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: 7
• 质子供体: 1
• Log P: 2.08
• LOG S: -5.87
• 极化表面积: 94.92 Å^2
• 可自由旋转的化学键: 6