1-(2,6-difluoro-3-methylbenzoyl)-2-(pyrrolidine-1-carbonyl)piperazine

• ChemBase编号: 575736
• 分子式: C17H21F2N3O2
• 平均质量: 337.3643464
• 单一同位素质量: 337.16018337
• SMILES: C(=O)(N1C(C(=O)N2CCCC2)CNCC1)c1c(c(ccc1F)C)F
• Canonical SMILES: O=C(C1CNCCN1C(=O)c1c(F)ccc(c1F)C)N1CCCC1
• InChI: InChI=1S/C17H21F2N3O2/c1-11-4-5-12(18)14(15(11)19)17(24)22-9-6-20-10-13(22)16(23)21-7-2-3-8-21/h4-5,13,20H,2-3,6-10H2,1H3
• InChIKey: FHIUPQCXVFMHAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-difluoro-3-methylbenzoyl)-2-(pyrrolidine-1-carbonyl)piperazine
• IUPAC传统名: 1-(2,6-difluoro-3-methylbenzoyl)-2-(pyrrolidine-1-carbonyl)piperazine
• 别名: 1-(2,6-difluoro-3-methylbenzoyl)-2-(1-pyrrolidinylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 16.838974
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.30123538
• LogD (pH = 7.4): 1.1040417
• Log P: 1.2702817
• 摩尔折射率: 86.1457 cm^3
• 极化性: 32.22817 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.78
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 2