N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylfuran-2-carboxamide

• ChemBase编号: 474728
• 分子式: C20H25FN2O2
• 平均质量: 344.4231032
• 单一同位素质量: 344.19000627
• SMILES: C(=O)(N(CC1CCN(CCc2ccc(F)cc2)CC1)C)c1occc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1ccco1)C
• InChI: InChI=1S/C20H25FN2O2/c1-22(20(24)19-3-2-14-25-19)15-17-9-12-23(13-10-17)11-8-16-4-6-18(21)7-5-16/h2-7,14,17H,8-13,15H2,1H3
• InChIKey: ZHPGOHGOMSXHJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylfuran-2-carboxamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylfuran-2-carboxamide
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-2-furamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.19775583
• LogD (pH = 7.4): 1.4203484
• Log P: 2.974728
• 摩尔折射率: 97.1738 cm^3
• 极化性: 36.582546 Å^3
• 极化表面积: 36.69 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: 0
• Log P: 2.53
• LOG S: -3.53
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6