2-(cyclohex-1-en-1-yl)-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylacetamide

• ChemBase编号: 509027
• 分子式: C23H33FN2O
• 平均质量: 372.5193232
• 单一同位素质量: 372.25769191
• SMILES: C(=O)(N(CC1CCN(CCc2cc(F)ccc2)CC1)C)CC1=CCCCC1
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)CC1=CCCCC1)C
• InChI: InChI=1S/C23H33FN2O/c1-25(23(27)17-19-6-3-2-4-7-19)18-21-11-14-26(15-12-21)13-10-20-8-5-9-22(24)16-20/h5-6,8-9,16,21H,2-4,7,10-15,17-18H2,1H3
• InChIKey: NMDDTGKAXQEYFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylacetamide
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylacetamide
• 别名: 2-(1-cyclohexen-1-yl)-N-({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methylacetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0276489
• LogD (pH = 7.4): 2.7659993
• Log P: 3.9568312
• 摩尔折射率: 110.7397 cm^3
• 极化性: 42.243744 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.31
• LOG S: -4.75
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7