1-[1-(3-chloro-2-fluorobenzoyl)piperidin-3-yl]-3-phenylpropan-1-one

• ChemBase编号: 655772
• 分子式: C21H21ClFNO2
• 平均质量: 373.8483432
• 单一同位素质量: 373.12448482
• SMILES: C(=O)(c1c(c(Cl)ccc1)F)N1CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1cccc(c1F)Cl)CCc1ccccc1
• InChI: InChI=1S/C21H21ClFNO2/c22-18-10-4-9-17(20(18)23)21(26)24-13-5-8-16(14-24)19(25)12-11-15-6-2-1-3-7-15/h1-4,6-7,9-10,16H,5,8,11-14H2
• InChIKey: GRBMNEPWPZBNRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3-chloro-2-fluorobenzoyl)piperidin-3-yl]-3-phenylpropan-1-one
• IUPAC传统名: 1-[1-(3-chloro-2-fluorobenzoyl)piperidin-3-yl]-3-phenylpropan-1-one
• 别名: 1-[1-(3-chloro-2-fluorobenzoyl)-3-piperidinyl]-3-phenyl-1-propanone

理论计算性质

JChem

• Acid pKa: 19.654444
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.855537
• LogD (pH = 7.4): 4.855537
• Log P: 4.855537
• 摩尔折射率: 101.0529 cm^3
• 极化性: 38.399693 Å^3
• 极化表面积: 37.38 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: 2
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.45
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5