N-(3-chloro-4-fluorophenyl)-3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}propanamide

• ChemBase编号: 338507
• 分子式: C22H28ClFN2O2
• 平均质量: 406.9213232
• 单一同位素质量: 406.18233405
• SMILES: N1(C(=O)CC2=CCCCC2)CCC(CC1)CCC(=O)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C22H28ClFN2O2/c23-19-15-18(7-8-20(19)24)25-21(27)9-6-16-10-12-26(13-11-16)22(28)14-17-4-2-1-3-5-17/h4,7-8,15-16H,1-3,5-6,9-14H2,(H,25,27)
• InChIKey: QXUDKGPRYDMWSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}propanamide
• 别名: N-(3-chloro-4-fluorophenyl)-3-[1-(1-cyclohexen-1-ylacetyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.134459
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.200917
• LogD (pH = 7.4): 4.2009172
• Log P: 4.2009172
• 摩尔折射率: 111.7431 cm^3
• 极化性: 42.07766 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.54
• LOG S: -6.62
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6