(2-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-2-yl}ethyl)dimethylamine

• ChemBase编号: 348199
• 分子式: C16H28N2O
• 平均质量: 264.40632
• 单一同位素质量: 264.22016353
• SMILES: c1(oc(c(c1)C)C)CN1C(CCN(C)C)CCCC1
• Canonical SMILES: CN(CCC1CCCCN1Cc1oc(c(c1)C)C)C
• InChI: InChI=1S/C16H28N2O/c1-13-11-16(19-14(13)2)12-18-9-6-5-7-15(18)8-10-17(3)4/h11,15H,5-10,12H2,1-4H3
• InChIKey: ZOYBSDVMGXJJCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-2-yl}ethyl)dimethylamine
• IUPAC传统名: (2-{1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-2-yl}ethyl)dimethylamine
• 别名: (2-{1-[(4,5-dimethyl-2-furyl)methyl]-2-piperidinyl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -2.6543531
• LogD (pH = 7.4): -0.05544102
• Log P: 2.6766095
• 摩尔折射率: 81.8792 cm^3
• 极化性: 31.469498 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: 2.93
• LOG S: -2.62
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 5