3,3,3-trifluoro-1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 822802
• 分子式: C19H26F3N3O2
• 平均质量: 385.4238496
• 单一同位素质量: 385.19771175
• SMILES: N1(C(=O)CC(F)(F)F)CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)CC(F)(F)F
• InChI: InChI=1S/C19H26F3N3O2/c1-27-17-6-4-15(5-7-17)23-9-11-24(12-10-23)16-3-2-8-25(14-16)18(26)13-19(20,21)22/h4-7,16H,2-3,8-14H2,1H3
• InChIKey: GJNVIAMEDOJQTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3,3-trifluoro-1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3,3,3-trifluoro-1-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}propan-1-one
• 别名: 1-(4-methoxyphenyl)-4-[1-(3,3,3-trifluoropropanoyl)-3-piperidinyl]piperazine

理论计算性质

JChem

• Acid pKa: 10.860938
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.3789467
• LogD (pH = 7.4): 2.080061
• Log P: 2.5468044
• 摩尔折射率: 98.0608 cm^3
• 极化性: 36.612778 Å^3
• 极化表面积: 36.02 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: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.87
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3