N-[4-(4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}piperidin-1-yl)phenyl]-2-fluorobenzamide

• ChemBase编号: 489057
• 分子式: C26H32FN3O
• 平均质量: 421.5501832
• 单一同位素质量: 421.25294088
• SMILES: C(=O)(c1c(F)cccc1)Nc1ccc(N2CCC(CC2)NCCC2=CCCCC2)cc1
• Canonical SMILES: O=C(c1ccccc1F)Nc1ccc(cc1)N1CCC(CC1)NCCC1=CCCCC1
• InChI: InChI=1S/C26H32FN3O/c27-25-9-5-4-8-24(25)26(31)29-22-10-12-23(13-11-22)30-18-15-21(16-19-30)28-17-14-20-6-2-1-3-7-20/h4-6,8-13,21,28H,1-3,7,14-19H2,(H,29,31)
• InChIKey: VUHWOOGSJLAOJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}piperidin-1-yl)phenyl]-2-fluorobenzamide
• IUPAC传统名: N-[4-(4-{[2-(cyclohex-1-en-1-yl)ethyl]amino}piperidin-1-yl)phenyl]-2-fluorobenzamide
• 别名: N-[4-(4-{[2-(1-cyclohexen-1-yl)ethyl]amino}-1-piperidinyl)phenyl]-2-fluorobenzamide

理论计算性质

JChem

• LogD (pH = 5.5): 1.7953756
• LogD (pH = 7.4): 2.1771255
• Log P: 5.034953
• 摩尔折射率: 127.6659 cm^3
• 极化性: 47.495804 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• Acid pKa: 13.165015
• 质子受体: 3
• 质子供体: 2

Provided by Chembridge

• Log P: 4.8
• LOG S: -6.55
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 2