1-(1-methylpiperidin-4-yl)-4-[(5-propylfuran-2-yl)methyl]piperazine

• ChemBase编号: 714347
• 分子式: C18H31N3O
• 平均质量: 305.45824
• 单一同位素质量: 305.24671263
• SMILES: N1(C2CCN(CC2)C)CCN(Cc2oc(cc2)CCC)CC1
• Canonical SMILES: CCCc1ccc(o1)CN1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C18H31N3O/c1-3-4-17-5-6-18(22-17)15-20-11-13-21(14-12-20)16-7-9-19(2)10-8-16/h5-6,16H,3-4,7-15H2,1-2H3
• InChIKey: XZXZLEPJMVGQHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylpiperidin-4-yl)-4-[(5-propylfuran-2-yl)methyl]piperazine
• IUPAC传统名: 1-(1-methylpiperidin-4-yl)-4-[(5-propylfuran-2-yl)methyl]piperazine
• 别名: 1-(1-methylpiperidin-4-yl)-4-[(5-propyl-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): -3.2346153
• LogD (pH = 7.4): -0.08894095
• Log P: 2.0154674
• 摩尔折射率: 92.7675 cm^3
• 极化性: 36.027573 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: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.3
• 极化表面积: 22.86 Å^2
• 可自由旋转的化学键: 5