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

• ChemBase编号: 683648
• 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)C1OCCCC1
• Canonical SMILES: O=C(N(CC1CCN(CC1)CCc1ccccc1F)C)C1CCCCO1
• InChI: InChI=1S/C21H31FN2O2/c1-23(21(25)20-8-4-5-15-26-20)16-17-9-12-24(13-10-17)14-11-18-6-2-3-7-19(18)22/h2-3,6-7,17,20H,4-5,8-16H2,1H3
• InChIKey: BIKUPKRBEQMYJZ-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-2-carboxamide
• IUPAC传统名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyloxane-2-carboxamide
• 别名: N-({1-[2-(2-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyltetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.035912354
• LogD (pH = 7.4): 1.7786127
• Log P: 2.9485078
• 摩尔折射率: 102.4531 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: 2.37
• LOG S: -3.87
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6