2-(4-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}piperidine-1-carbonyl)pyrazine

• ChemBase编号: 407263
• 分子式: C23H29FN4O
• 平均质量: 396.5009632
• 单一同位素质量: 396.23253979
• SMILES: C(=O)(N1CCC(N2CC(CCc3ccc(F)cc3)CCC2)CC1)c1nccnc1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C1CCN(CC1)C(=O)c1cnccn1
• InChI: InChI=1S/C23H29FN4O/c24-20-7-5-18(6-8-20)3-4-19-2-1-13-28(17-19)21-9-14-27(15-10-21)23(29)22-16-25-11-12-26-22/h5-8,11-12,16,19,21H,1-4,9-10,13-15,17H2
• InChIKey: ARLFKOFYDMPVMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}piperidine-1-carbonyl)pyrazine
• IUPAC传统名: 2-(4-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}piperidine-1-carbonyl)pyrazine
• 别名: 3-[2-(4-fluorophenyl)ethyl]-1'-(2-pyrazinylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.81458545
• LogD (pH = 7.4): 0.21304107
• Log P: 2.629532
• 摩尔折射率: 111.8221 cm^3
• 极化性: 42.717503 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.64
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5