N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}oxolane-3-carboxamide

• ChemBase编号: 632826
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: C(=O)(C1COCC1)NC1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: O=C(C1COCC1)NC1CCN(CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C17H24N2O3/c20-16-3-1-2-13(10-16)11-19-7-4-15(5-8-19)18-17(21)14-6-9-22-12-14/h1-3,10,14-15,20H,4-9,11-12H2,(H,18,21)
• InChIKey: PFCXKSAAOIYCJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}oxolane-3-carboxamide
• IUPAC传统名: N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}oxolane-3-carboxamide
• 别名: N-[1-(3-hydroxybenzyl)piperidin-4-yl]tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.437573
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6530749
• LogD (pH = 7.4): 0.10056232
• Log P: 0.5916188
• 摩尔折射率: 85.4029 cm^3
• 极化性: 33.158573 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.01
• LOG S: -2.16
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4