4-{1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carbonyl}piperazin-2-one

• ChemBase编号: 631574
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: N1(C(=O)C2CN(C(=O)CC2)CCc2cc(F)ccc2)CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)C1CCC(=O)N(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C18H22FN3O3/c19-15-3-1-2-13(10-15)6-8-21-11-14(4-5-17(21)24)18(25)22-9-7-20-16(23)12-22/h1-3,10,14H,4-9,11-12H2,(H,20,23)
• InChIKey: DFVWFCIGWFQEIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carbonyl}piperazin-2-one
• IUPAC传统名: 4-{1-[2-(3-fluorophenyl)ethyl]-6-oxopiperidine-3-carbonyl}piperazin-2-one
• 别名: 4-({1-[2-(3-fluorophenyl)ethyl]-6-oxo-3-piperidinyl}carbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.052655
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.01327517
• LogD (pH = 7.4): -0.013275089
• Log P: -0.013275001
• 摩尔折射率: 89.8756 cm^3
• 极化性: 34.336338 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.67
• LOG S: -0.56
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4