N-(furan-2-ylmethyl)-3-[4-(pyridin-3-yloxy)piperidin-1-yl]propanamide

• ChemBase编号: 532151
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N1(CCC(=O)NCc2occc2)CCC(Oc2cnccc2)CC1
• Canonical SMILES: O=C(NCc1ccco1)CCN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C18H23N3O3/c22-18(20-14-16-4-2-12-23-16)7-11-21-9-5-15(6-10-21)24-17-3-1-8-19-13-17/h1-4,8,12-13,15H,5-7,9-11,14H2,(H,20,22)
• InChIKey: GVCXDIDUTCQKNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-3-[4-(pyridin-3-yloxy)piperidin-1-yl]propanamide
• IUPAC传统名: N-(furan-2-ylmethyl)-3-[4-(pyridin-3-yloxy)piperidin-1-yl]propanamide
• 别名: N-(2-furylmethyl)-3-[4-(pyridin-3-yloxy)piperidin-1-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.484706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4386466
• LogD (pH = 7.4): -0.6632026
• Log P: 0.5411575
• 摩尔折射率: 90.3218 cm^3
• 极化性: 35.15258 Å^3
• 极化表面积: 67.6 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: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.95
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 7