N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyloxane-2-carboxamide

• ChemBase编号: 396446
• 分子式: C21H31FN2O2
• 平均质量: 362.4814432
• 单一同位素质量: 362.23695646
• SMILES: C(=O)(N(CC1CCN(CCc2cc(F)ccc2)CC1)C)C1OCCCC1
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)C1CCCCO1)C
• InChI: InChI=1S/C21H31FN2O2/c1-23(21(25)20-7-2-3-14-26-20)16-18-9-12-24(13-10-18)11-8-17-5-4-6-19(22)15-17/h4-6,15,18,20H,2-3,7-14,16H2,1H3
• InChIKey: BQGHNKVNMAAEMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyloxane-2-carboxamide
• IUPAC传统名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyloxane-2-carboxamide
• 别名: N-({1-[2-(3-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): 0.019326167
• LogD (pH = 7.4): 1.7576759
• Log P: 2.9485078
• 摩尔折射率: 102.4531 cm^3
• 极化性: 39.498993 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