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

• ChemBase编号: 832133
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(C2CN(Cc3oc(cc3)C)CCC2)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1ccc(o1)C
• InChI: InChI=1S/C22H31N3O2/c1-18-5-8-22(27-18)17-23-11-3-4-20(16-23)25-14-12-24(13-15-25)19-6-9-21(26-2)10-7-19/h5-10,20H,3-4,11-17H2,1-2H3
• InChIKey: DXBGZNCVNVHPER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.052072488
• LogD (pH = 7.4): 1.8000515
• Log P: 3.2392282
• 摩尔折射率: 110.3834 cm^3
• 极化性: 42.221207 Å^3
• 极化表面积: 32.09 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: 4
• 质子供体: 0
• Log P: 3.46
• LOG S: -2.79
• 极化表面积: 32.09 Å^2
• 可自由旋转的化学键: 4