1-[2-(3-fluorophenyl)ethyl]-5-[4-(propan-2-yl)piperazine-1-carbonyl]piperidin-2-one

• ChemBase编号: 575313
• 分子式: C21H30FN3O2
• 平均质量: 375.4802032
• 单一同位素质量: 375.23220544
• SMILES: N1(C(=O)CCC(C(=O)N2CCN(CC2)C(C)C)C1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1CC(CCC1=O)C(=O)N1CCN(CC1)C(C)C
• InChI: InChI=1S/C21H30FN3O2/c1-16(2)23-10-12-24(13-11-23)21(27)18-6-7-20(26)25(15-18)9-8-17-4-3-5-19(22)14-17/h3-5,14,16,18H,6-13,15H2,1-2H3
• InChIKey: DJRKJAFWOLQQSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-fluorophenyl)ethyl]-5-[4-(propan-2-yl)piperazine-1-carbonyl]piperidin-2-one
• IUPAC传统名: 1-[2-(3-fluorophenyl)ethyl]-5-(4-isopropylpiperazine-1-carbonyl)piperidin-2-one
• 别名: 1-[2-(3-fluorophenyl)ethyl]-5-[(4-isopropyl-1-piperazinyl)carbonyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.08345226
• LogD (pH = 7.4): 1.5436857
• Log P: 1.8840357
• 摩尔折射率: 104.2586 cm^3
• 极化性: 40.101803 Å^3
• 极化表面积: 43.86 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: 2.9
• LOG S: -1.51
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4