N,N-dimethyl-4-{[4-(5-methylfuran-2-yl)phenyl]methyl}piperazine-1-carboxamide

• ChemBase编号: 350209
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: C(=O)(N1CCN(Cc2ccc(c3oc(cc3)C)cc2)CC1)N(C)C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccc(cc1)c1ccc(o1)C)N(C)C
• InChI: InChI=1S/C19H25N3O2/c1-15-4-9-18(24-15)17-7-5-16(6-8-17)14-21-10-12-22(13-11-21)19(23)20(2)3/h4-9H,10-14H2,1-3H3
• InChIKey: YLTVELFVVKKDPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-{[4-(5-methylfuran-2-yl)phenyl]methyl}piperazine-1-carboxamide
• IUPAC传统名: N,N-dimethyl-4-{[4-(5-methylfuran-2-yl)phenyl]methyl}piperazine-1-carboxamide
• 别名: N,N-dimethyl-4-[4-(5-methyl-2-furyl)benzyl]piperazine-1-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.56247675
• LogD (pH = 7.4): 1.8815248
• Log P: 2.0094965
• 摩尔折射率: 96.0689 cm^3
• 极化性: 37.78833 Å^3
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.28
• 极化表面积: 39.93 Å^2
• 可自由旋转的化学键: 3