4-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}-1-methylpiperidine

• ChemBase编号: 857193
• 分子式: C20H28F2N2O
• 平均质量: 350.4459264
• 单一同位素质量: 350.21696997
• SMILES: N1(C(=O)C2CCN(CC2)C)CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: CN1CCC(CC1)C(=O)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C20H28F2N2O/c1-23-12-9-16(10-13-23)20(25)24-11-3-4-15(14-24)7-8-17-18(21)5-2-6-19(17)22/h2,5-6,15-16H,3-4,7-14H2,1H3
• InChIKey: XAGGZXPTYMQEEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}-1-methylpiperidine
• IUPAC传统名: 4-{3-[2-(2,6-difluorophenyl)ethyl]piperidine-1-carbonyl}-1-methylpiperidine
• 别名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[(1-methyl-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): 0.34527805
• LogD (pH = 7.4): 2.0234687
• Log P: 3.4273736
• 摩尔折射率: 96.329 cm^3
• 极化性: 36.64354 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.93
• LOG S: -5.11
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4