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

• ChemBase编号: 486674
• 分子式: C22H32F2N2O
• 平均质量: 378.4990864
• 单一同位素质量: 378.24827009
• SMILES: N1(C(=O)C2CCN(CC2)C(C)C)CC(CCc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCc1ccc(c(c1)F)F)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C22H32F2N2O/c1-16(2)25-12-9-19(10-13-25)22(27)26-11-3-4-18(15-26)6-5-17-7-8-20(23)21(24)14-17/h7-8,14,16,18-19H,3-6,9-13,15H2,1-2H3
• InChIKey: HZZRIAFSFCAZIG-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-(propan-2-yl)piperidine
• IUPAC传统名: 4-{3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl}-1-isopropylpiperidine
• 别名: 3-[2-(3,4-difluorophenyl)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): 0.86546016
• LogD (pH = 7.4): 2.274372
• Log P: 4.2007565
• 摩尔折射率: 105.4964 cm^3
• 极化性: 40.309895 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: 3.56
• LOG S: -4.47
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4