1-[(4-fluorophenyl)methyl]-5-(4-methylpiperidin-1-yl)azepan-2-one

• ChemBase编号: 776822
• 分子式: C19H27FN2O
• 平均质量: 318.4288832
• 单一同位素质量: 318.21074171
• SMILES: N1(C(=O)CCC(N2CCC(CC2)C)CC1)Cc1ccc(F)cc1
• Canonical SMILES: CC1CCN(CC1)C1CCN(C(=O)CC1)Cc1ccc(cc1)F
• InChI: InChI=1S/C19H27FN2O/c1-15-8-11-21(12-9-15)18-6-7-19(23)22(13-10-18)14-16-2-4-17(20)5-3-16/h2-5,15,18H,6-14H2,1H3
• InChIKey: VNNJNIKBADQUSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-5-(4-methylpiperidin-1-yl)azepan-2-one
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-5-(4-methylpiperidin-1-yl)azepan-2-one
• 别名: 1-(4-fluorobenzyl)-5-(4-methyl-1-piperidinyl)-2-azepanone

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.68058324
• LogD (pH = 7.4): 0.15591905
• Log P: 2.7869983
• 摩尔折射率: 91.2289 cm^3
• 极化性: 35.19172 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.61
• LOG S: -2.88
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3