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

• ChemBase编号: 523774
• 分子式: C20H25F2N3O
• 平均质量: 361.4288064
• 单一同位素质量: 361.19656888
• SMILES: c1(C(=O)N2CCN(C34CC5CC(C4)CC(C3)C5)CC2)ncc(cc1F)F
• Canonical SMILES: Fc1cnc(c(c1)F)C(=O)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H25F2N3O/c21-16-8-17(22)18(23-12-16)19(26)24-1-3-25(4-2-24)20-9-13-5-14(10-20)7-15(6-13)11-20/h8,12-15H,1-7,9-11H2
• InChIKey: URSJKXCDKHUBDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.19838074
• LogD (pH = 7.4): 1.5555987
• Log P: 2.663346
• 摩尔折射率: 94.5006 cm^3
• 极化性: 36.049095 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: 2.22
• LOG S: -3.73
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 2