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

• ChemBase编号: 821173
• 分子式: C22H30N4O4
• 平均质量: 414.498
• 单一同位素质量: 414.22670546
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(OCCO)ccc2)CC1)NC(=O)C1COCC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(CC1)n1nccc1NC(=O)C1COCC1
• InChI: InChI=1S/C22H30N4O4/c27-11-13-30-20-3-1-2-17(14-20)15-25-9-5-19(6-10-25)26-21(4-8-23-26)24-22(28)18-7-12-29-16-18/h1-4,8,14,18-19,27H,5-7,9-13,15-16H2,(H,24,28)
• InChIKey: LBNKBDGSAOGYHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.376052
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9873397
• LogD (pH = 7.4): -0.21802722
• Log P: 0.7639578
• 摩尔折射率: 125.8926 cm^3
• 极化性: 43.864803 Å^3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.53
• LOG S: -3.72
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 8