N,N-bis(furan-2-ylmethyl)-2-(1-methylpiperidin-2-yl)acetamide

• ChemBase编号: 445194
• 分子式: C18H24N2O3
• 平均质量: 316.39476
• 单一同位素质量: 316.17869264
• SMILES: C(=O)(CC1N(C)CCCC1)N(Cc1occc1)Cc1occc1
• Canonical SMILES: CN1CCCCC1CC(=O)N(Cc1ccco1)Cc1ccco1
• InChI: InChI=1S/C18H24N2O3/c1-19-9-3-2-6-15(19)12-18(21)20(13-16-7-4-10-22-16)14-17-8-5-11-23-17/h4-5,7-8,10-11,15H,2-3,6,9,12-14H2,1H3
• InChIKey: PCVVOYJKKWOIHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-bis(furan-2-ylmethyl)-2-(1-methylpiperidin-2-yl)acetamide
• IUPAC传统名: N,N-bis(furan-2-ylmethyl)-2-(1-methylpiperidin-2-yl)acetamide
• 别名: N,N-bis(2-furylmethyl)-2-(1-methylpiperidin-2-yl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -1.2510014
• LogD (pH = 7.4): 0.25696513
• Log P: 2.0251477
• 摩尔折射率: 88.2069 cm^3
• 极化性: 34.07339 Å^3
• 极化表面积: 49.83 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: 2.09
• LOG S: -3.29
• 极化表面积: 49.83 Å^2
• 可自由旋转的化学键: 6