N-ethyl-1-(furan-2-ylmethyl)-N-(pyridin-4-ylmethyl)piperidin-3-amine

• ChemBase编号: 517865
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: N1(CC(N(Cc2ccncc2)CC)CCC1)Cc1occc1
• Canonical SMILES: CCN(C1CCCN(C1)Cc1ccco1)Cc1ccncc1
• InChI: InChI=1S/C18H25N3O/c1-2-21(13-16-7-9-19-10-8-16)17-5-3-11-20(14-17)15-18-6-4-12-22-18/h4,6-10,12,17H,2-3,5,11,13-15H2,1H3
• InChIKey: LGJFJGVGQIAHPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-(furan-2-ylmethyl)-N-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC传统名: N-ethyl-1-(furan-2-ylmethyl)-N-(pyridin-4-ylmethyl)piperidin-3-amine
• 别名: N-ethyl-1-(2-furylmethyl)-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): -1.1274636
• LogD (pH = 7.4): 0.47024062
• Log P: 2.322707
• 摩尔折射率: 89.4262 cm^3
• 极化性: 34.790977 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: 2.94
• LOG S: -0.76
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 5