3-{1-[2-(2-chloro-4-fluorophenyl)acetyl]piperidin-3-yl}-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 715426
• 分子式: C20H26ClFN2O3
• 平均质量: 396.8834432
• 单一同位素质量: 396.1615986
• SMILES: N1(C(=O)Cc2c(cc(cc2)F)Cl)CC(CCC(=O)N2CCOCC2)CCC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)CC(=O)N1CCCC(C1)CCC(=O)N1CCOCC1
• InChI: InChI=1S/C20H26ClFN2O3/c21-18-13-17(22)5-4-16(18)12-20(26)24-7-1-2-15(14-24)3-6-19(25)23-8-10-27-11-9-23/h4-5,13,15H,1-3,6-12,14H2
• InChIKey: GXHAYSJPMLCUKU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2042935
• LogD (pH = 7.4): 2.2042937
• Log P: 2.2042937
• 摩尔折射率: 102.1735 cm^3
• 极化性: 39.37533 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: 3.59
• LOG S: -3.11
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5