3-[1-(furan-3-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 767256
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(cocc1)CN1CCC(CCC(=O)NCc2cnccc2)CC1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)Cc1cocc1
• InChI: InChI=1S/C19H25N3O2/c23-19(21-13-17-2-1-8-20-12-17)4-3-16-5-9-22(10-6-16)14-18-7-11-24-15-18/h1-2,7-8,11-12,15-16H,3-6,9-10,13-14H2,(H,21,23)
• InChIKey: DVECAAMCMCKWRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(furan-3-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-[1-(furan-3-ylmethyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• 别名: 3-[1-(3-furylmethyl)-4-piperidinyl]-N-(3-pyridinylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.226403
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4210805
• LogD (pH = 7.4): 0.35240418
• Log P: 1.684703
• 摩尔折射率: 93.8467 cm^3
• 极化性: 36.301502 Å^3
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.33
• 极化表面积: 58.37 Å^2
• 可自由旋转的化学键: 7