4-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-1-ethylpiperidine

• ChemBase编号: 848293
• 分子式: C21H30F2N2O
• 平均质量: 364.4725064
• 单一同位素质量: 364.23262003
• SMILES: N1(C(=O)C2CCN(CC2)CC)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: CCN1CCC(CC1)C(=O)N1CCCC(C1)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C21H30F2N2O/c1-2-24-12-9-18(10-13-24)21(26)25-11-3-4-17(15-25)6-5-16-7-8-19(22)20(23)14-16/h7-8,14,17-18H,2-6,9-13,15H2,1H3
• InChIKey: WAEVTUUQEQCSHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-1-ethylpiperidine
• IUPAC传统名: 4-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-1-ethylpiperidine
• 别名: 3-[2-(3,4-difluorophenyl)ethyl]-1-[(1-ethyl-4-piperidinyl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5571203
• LogD (pH = 7.4): 2.124584
• Log P: 3.7841818
• 摩尔折射率: 101.0776 cm^3
• 极化性: 38.473633 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.09
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4