1-[(3-fluorophenyl)methyl]-4-[1-(2-methoxyethyl)-6-oxopiperidine-3-carbonyl]piperazin-2-one

• ChemBase编号: 347416
• 分子式: C20H26FN3O4
• 平均质量: 391.4365432
• 单一同位素质量: 391.19073455
• SMILES: N1(C(=O)C2CN(C(=O)CC2)CCOC)CC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)N1CCN(C(=O)C1)Cc1cccc(c1)F
• InChI: InChI=1S/C20H26FN3O4/c1-28-10-9-23-13-16(5-6-18(23)25)20(27)24-8-7-22(19(26)14-24)12-15-3-2-4-17(21)11-15/h2-4,11,16H,5-10,12-14H2,1H3
• InChIKey: ZVZYNNRMJFUFMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.41653
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.12523581
• LogD (pH = 7.4): -0.12523565
• Log P: -0.12523565
• 摩尔折射率: 101.0608 cm^3
• 极化性: 38.727 Å^3
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -0.12
• 极化表面积: 70.16 Å^2
• 可自由旋转的化学键: 5