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

• ChemBase编号: 657875
• 分子式: C21H31FN2O2
• 平均质量: 362.4814432
• 单一同位素质量: 362.23695646
• SMILES: C(=O)(N(CC1CCN(CCc2c(F)cccc2)CC1)C)C1CCOCC1
• Canonical SMILES: O=C(N(CC1CCN(CC1)CCc1ccccc1F)C)C1CCOCC1
• InChI: InChI=1S/C21H31FN2O2/c1-23(21(25)19-9-14-26-15-10-19)16-17-6-11-24(12-7-17)13-8-18-4-2-3-5-20(18)22/h2-5,17,19H,6-16H2,1H3
• InChIKey: WGHIBLBVXHCVLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.43128347
• LogD (pH = 7.4): 1.3114176
• Log P: 2.4813128
• 摩尔折射率: 102.8631 cm^3
• 极化性: 39.500343 Å^3
• 极化表面积: 32.78 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: 1.58
• LOG S: -2.61
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6