3-[(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)oxy]-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 463585
• 分子式: C24H27N3O4
• 平均质量: 421.48888
• 单一同位素质量: 421.20015636
• SMILES: C(=O)(NCc1ncccc1)c1cc(OC2CCN(Cc3oc(cc3)CO)CC2)ccc1
• Canonical SMILES: OCc1ccc(o1)CN1CCC(CC1)Oc1cccc(c1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C24H27N3O4/c28-17-23-8-7-22(31-23)16-27-12-9-20(10-13-27)30-21-6-3-4-18(14-21)24(29)26-15-19-5-1-2-11-25-19/h1-8,11,14,20,28H,9-10,12-13,15-17H2,(H,26,29)
• InChIKey: UTHRKNIMOPHYPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)oxy]-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 3-[(1-{[5-(hydroxymethyl)furan-2-yl]methyl}piperidin-4-yl)oxy]-N-(pyridin-2-ylmethyl)benzamide
• 别名: 3-[(1-{[5-(hydroxymethyl)-2-furyl]methyl}-4-piperidinyl)oxy]-N-(2-pyridinylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.648488
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.78156245
• LogD (pH = 7.4): 0.94860876
• Log P: 1.4423407
• 摩尔折射率: 117.5778 cm^3
• 极化性: 45.135807 Å^3
• 极化表面积: 87.83 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: 6
• 质子供体: 2
• Log P: 1.52
• LOG S: -4.55
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 8