1-[(4,5-dimethylfuran-2-yl)methyl]-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine

• ChemBase编号: 401790
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(oc(c(c1)C)C)CN1CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)Cc1oc(c(c1)C)C)Cc1ccncc1
• InChI: InChI=1S/C20H29N3O/c1-4-23(13-18-7-9-21-10-8-18)19-6-5-11-22(14-19)15-20-12-16(2)17(3)24-20/h7-10,12,19H,4-6,11,13-15H2,1-3H3
• InChIKey: SHDYFXXJVZUTTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4,5-dimethylfuran-2-yl)methyl]-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC传统名: 1-[(4,5-dimethylfuran-2-yl)methyl]-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine
• 别名: 1-[(4,5-dimethyl-2-furyl)methyl]-N-ethyl-N-(4-pyridinylmethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.47914782
• LogD (pH = 7.4): 1.1380665
• Log P: 3.0356896
• 摩尔折射率: 99.6171 cm^3
• 极化性: 38.32277 Å^3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.89
• LOG S: -2.1
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5