N,N-dimethyl-1-[(5-propylfuran-2-yl)methyl]piperidin-3-amine

• ChemBase编号: 652769
• 分子式: C15H26N2O
• 平均质量: 250.37974
• 单一同位素质量: 250.20451346
• SMILES: N1(CC(N(C)C)CCC1)Cc1oc(cc1)CCC
• Canonical SMILES: CCCc1ccc(o1)CN1CCCC(C1)N(C)C
• InChI: InChI=1S/C15H26N2O/c1-4-6-14-8-9-15(18-14)12-17-10-5-7-13(11-17)16(2)3/h8-9,13H,4-7,10-12H2,1-3H3
• InChIKey: ZACBQMHEMLQSBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-1-[(5-propylfuran-2-yl)methyl]piperidin-3-amine
• IUPAC传统名: N,N-dimethyl-1-[(5-propylfuran-2-yl)methyl]piperidin-3-amine
• 别名: N,N-dimethyl-1-[(5-propyl-2-furyl)methyl]piperidin-3-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.95097464
• LogD (pH = 7.4): 0.42137554
• Log P: 2.6257508
• 摩尔折射率: 76.4966 cm^3
• 极化性: 29.704042 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: 2.7
• LOG S: -2.33
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 5