1-methyl-4-{[5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)furan-2-yl]methyl}piperazine

• ChemBase编号: 774071
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(C(=O)N2CC=C(CC2)c2ccccc2)oc(cc1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(o1)C(=O)N1CCC(=CC1)c1ccccc1
• InChI: InChI=1S/C22H27N3O2/c1-23-13-15-24(16-14-23)17-20-7-8-21(27-20)22(26)25-11-9-19(10-12-25)18-5-3-2-4-6-18/h2-9H,10-17H2,1H3
• InChIKey: JYBPEHFLTVCOMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[5-(4-phenyl-1,2,3,6-tetrahydropyridine-1-carbonyl)furan-2-yl]methyl}piperazine
• IUPAC传统名: 1-methyl-4-{[5-(4-phenyl-3,6-dihydro-2H-pyridine-1-carbonyl)furan-2-yl]methyl}piperazine
• 别名: 1-methyl-4-({5-[(4-phenyl-3,6-dihydropyridin-1(2H)-yl)carbonyl]-2-furyl}methyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.0064188633
• LogD (pH = 7.4): 1.7154577
• Log P: 2.2002528
• 摩尔折射率: 109.2726 cm^3
• 极化性: 41.30954 Å^3
• 极化表面积: 39.93 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: 4
• 质子供体: 0
• Log P: 1.52
• LOG S: -3.16
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 4