1-{[5-(hydroxymethyl)furan-2-yl]methyl}-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide

• ChemBase编号: 778600
• 分子式: C23H25N3O4
• 平均质量: 407.4623
• 单一同位素质量: 407.1845063
• SMILES: C(=O)(Nc1ccc(Oc2cnccc2)cc1)C1CCN(Cc2oc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C23H25N3O4/c27-16-22-8-7-21(30-22)15-26-12-9-17(10-13-26)23(28)25-18-3-5-19(6-4-18)29-20-2-1-11-24-14-20/h1-8,11,14,17,27H,9-10,12-13,15-16H2,(H,25,28)
• InChIKey: YNKWUNFCWHSPQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(hydroxymethyl)furan-2-yl]methyl}-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-{[5-(hydroxymethyl)furan-2-yl]methyl}-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• 别名: 1-{[5-(hydroxymethyl)-2-furyl]methyl}-N-[4-(3-pyridinyloxy)phenyl]-4-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• Log P: 1.75
• LOG S: -3.7
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2

JChem

• 摩尔折射率: 114.4281 cm^3
• 极化性: 43.55962 Å^3
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.647936
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.68211424
• LogD (pH = 7.4): 1.1361054
• Log P: 1.9175678