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

• ChemBase编号: 368353
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: c1(oc(cc1)CC)CN1CCC(Oc2ccc(C(=O)NCc3ncccc3)cc2)CC1
• Canonical SMILES: CCc1ccc(o1)CN1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C25H29N3O3/c1-2-21-10-11-24(30-21)18-28-15-12-23(13-16-28)31-22-8-6-19(7-9-22)25(29)27-17-20-5-3-4-14-26-20/h3-11,14,23H,2,12-13,15-18H2,1H3,(H,27,29)
• InChIKey: YQFWMXWBMUEUII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.896722
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5449473
• LogD (pH = 7.4): 2.324625
• Log P: 3.011773
• 摩尔折射率: 120.5581 cm^3
• 极化性: 46.278183 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 3.58
• LOG S: -5.46
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7