N-benzyl-N-methyl-1-[(5-methylfuran-2-yl)methyl]piperidin-3-amine

• ChemBase编号: 455165
• 分子式: C19H26N2O
• 平均质量: 298.42254
• 单一同位素质量: 298.20451346
• SMILES: N1(CC(N(Cc2ccccc2)C)CCC1)Cc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CN1CCCC(C1)N(Cc1ccccc1)C
• InChI: InChI=1S/C19H26N2O/c1-16-10-11-19(22-16)15-21-12-6-9-18(14-21)20(2)13-17-7-4-3-5-8-17/h3-5,7-8,10-11,18H,6,9,12-15H2,1-2H3
• InChIKey: VTPNQZRQFKQRMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-1-[(5-methylfuran-2-yl)methyl]piperidin-3-amine
• IUPAC传统名: N-benzyl-N-methyl-1-[(5-methylfuran-2-yl)methyl]piperidin-3-amine
• 别名: N-benzyl-N-methyl-1-[(5-methyl-2-furyl)methyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.18105307
• LogD (pH = 7.4): 1.313765
• Log P: 3.3831327
• 摩尔折射率: 91.9842 cm^3
• 极化性: 35.635616 Å^3
• 极化表面积: 19.62 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: 3
• 质子供体: 0
• Log P: 4.41
• LOG S: -2.08
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 5