1-(3,5-difluoropyridine-2-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine

• ChemBase编号: 820296
• 分子式: C20H21F2N3O
• 平均质量: 357.3970464
• 单一同位素质量: 357.16526875
• SMILES: c1(C(=O)N2CCN(C3Cc4c(CC3)cccc4)CC2)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCN(CC1)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H21F2N3O/c21-16-12-18(22)19(23-13-16)20(26)25-9-7-24(8-10-25)17-6-5-14-3-1-2-4-15(14)11-17/h1-4,12-13,17H,5-11H2
• InChIKey: ZBZWIUXQWBXJJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-difluoropyridine-2-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• IUPAC传统名: 1-(3,5-difluoropyridine-2-carbonyl)-4-(1,2,3,4-tetrahydronaphthalen-2-yl)piperazine
• 别名: 1-[(3,5-difluoro-2-pyridinyl)carbonyl]-4-(1,2,3,4-tetrahydro-2-naphthalenyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2620542
• LogD (pH = 7.4): 2.8424075
• Log P: 3.1292982
• 摩尔折射率: 95.8322 cm^3
• 极化性: 35.86839 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 1.91
• LOG S: -3.44
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2