1-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-3-yl}-4-phenylpiperazine

• ChemBase编号: 827877
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: c1(oc(c(c1)C)C)CN1CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: Cc1oc(cc1C)CN1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C22H31N3O/c1-18-15-22(26-19(18)2)17-23-10-6-9-21(16-23)25-13-11-24(12-14-25)20-7-4-3-5-8-20/h3-5,7-8,15,21H,6,9-14,16-17H2,1-2H3
• InChIKey: MVYVXNKFPRKWSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-3-yl}-4-phenylpiperazine
• IUPAC传统名: 1-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-3-yl}-4-phenylpiperazine
• 别名: 1-{1-[(4,5-dimethyl-2-furyl)methyl]-3-piperidinyl}-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.6726005
• LogD (pH = 7.4): 2.40215
• Log P: 3.9103208
• 摩尔折射率: 108.9614 cm^3
• 极化性: 41.483433 Å^3
• 极化表面积: 22.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.03
• LOG S: -3.52
• 极化表面积: 22.86 Å^2
• 可自由旋转的化学键: 4