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

• ChemBase编号: 336247
• 分子式: C19H23FN2O2
• 平均质量: 330.3965232
• 单一同位素质量: 330.17435621
• SMILES: N1(C(c2ccc(cc2)F)CCCC1)CCC(=O)NCc1occc1
• Canonical SMILES: O=C(NCc1ccco1)CCN1CCCCC1c1ccc(cc1)F
• InChI: InChI=1S/C19H23FN2O2/c20-16-8-6-15(7-9-16)18-5-1-2-11-22(18)12-10-19(23)21-14-17-4-3-13-24-17/h3-4,6-9,13,18H,1-2,5,10-12,14H2,(H,21,23)
• InChIKey: KTGQYVAGBXAITC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.287729
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.10691906
• LogD (pH = 7.4): 1.6119357
• Log P: 2.8839269
• 摩尔折射率: 91.1357 cm^3
• 极化性: 35.02136 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.78
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6