2-(cyclohex-1-en-1-yl)-1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}ethan-1-one

• ChemBase编号: 817012
• 分子式: C19H25FN2O
• 平均质量: 316.4130032
• 单一同位素质量: 316.19509165
• SMILES: N1(C(=O)CC2=CCCCC2)CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C19H25FN2O/c20-16-8-10-17(11-9-16)21-18-7-4-12-22(14-18)19(23)13-15-5-2-1-3-6-15/h5,8-11,18,21H,1-4,6-7,12-14H2
• InChIKey: QZRYXUPEVJYDOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclohex-1-en-1-yl)-1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(cyclohex-1-en-1-yl)-1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}ethanone
• 别名: 1-(1-cyclohexen-1-ylacetyl)-N-(4-fluorophenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1551414
• LogD (pH = 7.4): 3.1958094
• Log P: 3.1963534
• 摩尔折射率: 92.597 cm^3
• 极化性: 34.569283 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 4.17
• LOG S: -5.07
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4