1-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 544043
• 分子式: C23H30F3N3O2
• 平均质量: 437.4984096
• 单一同位素质量: 437.22901188
• SMILES: C(c1cc(N2CCN(C3CN(Cc4oc(cc4)COC)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H30F3N3O2/c1-30-17-22-8-7-21(31-22)16-27-9-3-6-20(15-27)29-12-10-28(11-13-29)19-5-2-4-18(14-19)23(24,25)26/h2,4-5,7-8,14,20H,3,6,9-13,15-17H2,1H3
• InChIKey: UCFKTSINIWTKBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-(1-{[5-(methoxymethyl)-2-furyl]methyl}-3-piperidinyl)-4-[3-(trifluoromethyl)phenyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.87064946
• LogD (pH = 7.4): 2.6633472
• Log P: 3.8709645
• 摩尔折射率: 116.1888 cm^3
• 极化性: 43.305218 Å^3
• 极化表面积: 32.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.05
• LOG S: -3.98
• 极化表面积: 32.09 Å^2
• 可自由旋转的化学键: 5