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

• ChemBase编号: 470603
• 分子式: C22H28F3N3O
• 平均质量: 407.4724296
• 单一同位素质量: 407.21844719
• SMILES: C(c1cc(N2CCN(C3CN(Cc4oc(cc4)C)CCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: Cc1ccc(o1)CN1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H28F3N3O/c1-17-7-8-21(29-17)16-26-9-3-6-20(15-26)28-12-10-27(11-13-28)19-5-2-4-18(14-19)22(23,24)25/h2,4-5,7-8,14,20H,3,6,9-13,15-16H2,1H3
• InChIKey: ZSUFQEIBCBMHRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1035517
• LogD (pH = 7.4): 2.8451052
• Log P: 4.274748
• 摩尔折射率: 109.8939 cm^3
• 极化性: 40.6742 Å^3
• 极化表面积: 22.86 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: 4.77
• LOG S: -4.54
• 极化表面积: 22.86 Å^2
• 可自由旋转的化学键: 4