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

• ChemBase编号: 561364
• 分子式: C22H33FN2O
• 平均质量: 360.5086232
• 单一同位素质量: 360.25769191
• SMILES: N1(C(=O)C2CCN(CC2)C(C)C)CC(CCc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CCC1CCCN(C1)C(=O)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C22H33FN2O/c1-17(2)24-13-10-20(11-14-24)22(26)25-12-4-6-19(16-25)9-8-18-5-3-7-21(23)15-18/h3,5,7,15,17,19-20H,4,6,8-14,16H2,1-2H3
• InChIKey: FQEDBZAMPAYWJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(3-fluorophenyl)ethyl]piperidine-1-carbonyl}-1-(propan-2-yl)piperidine
• IUPAC传统名: 4-{3-[2-(3-fluorophenyl)ethyl]piperidine-1-carbonyl}-1-isopropylpiperidine
• 别名: 3-[2-(3-fluorophenyl)ethyl]-1-[(1-isopropyl-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): 0.7227582
• LogD (pH = 7.4): 2.1316702
• Log P: 4.058055
• 摩尔折射率: 105.28 cm^3
• 极化性: 40.642822 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: 3.49
• LOG S: -4.13
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4