3-{1-[2-(2,5-difluorophenyl)acetyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 330684
• 分子式: C20H26F2N2O3
• 平均质量: 380.4288464
• 单一同位素质量: 380.19114914
• SMILES: C(=O)(N1CCC(CCC(=O)N2CCOCC2)CC1)Cc1c(ccc(c1)F)F
• Canonical SMILES: O=C(N1CCC(CC1)CCC(=O)N1CCOCC1)Cc1cc(F)ccc1F
• InChI: InChI=1S/C20H26F2N2O3/c21-17-2-3-18(22)16(13-17)14-20(26)23-7-5-15(6-8-23)1-4-19(25)24-9-11-27-12-10-24/h2-3,13,15H,1,4-12,14H2
• InChIKey: NJYJFWDBNFDYMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(2,5-difluorophenyl)acetyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-{1-[2-(2,5-difluorophenyl)acetyl]piperidin-4-yl}-1-(morpholin-4-yl)propan-1-one
• 别名: 4-(3-{1-[(2,5-difluorophenyl)acetyl]-4-piperidinyl}propanoyl)morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6649971
• LogD (pH = 7.4): 1.6649973
• Log P: 1.6649973
• 摩尔折射率: 97.6621 cm^3
• 极化性: 37.18855 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -2.81
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5