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

• ChemBase编号: 608622
• 分子式: C25H29N3O3
• 平均质量: 419.51606
• 单一同位素质量: 419.2208918
• SMILES: C(=O)(NCc1cnccc1)c1cc(OC2CCN(Cc3oc(cc3)CC)CC2)ccc1
• Canonical SMILES: CCc1ccc(o1)CN1CCC(CC1)Oc1cccc(c1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C25H29N3O3/c1-2-21-8-9-24(30-21)18-28-13-10-22(11-14-28)31-23-7-3-6-20(15-23)25(29)27-17-19-5-4-12-26-16-19/h3-9,12,15-16,22H,2,10-11,13-14,17-18H2,1H3,(H,27,29)
• InChIKey: ODUSNALZJPVOLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.503237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4304358
• LogD (pH = 7.4): 2.2610197
• Log P: 2.9303012
• 摩尔折射率: 121.0803 cm^3
• 极化性: 46.27796 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: -5.42
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7