N-(furan-2-ylmethyl)-3-(3-methyl-3-phenylpiperidin-1-yl)propanamide

• ChemBase编号: 642218
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: C1(CN(CCC(=O)NCc2occc2)CCC1)(c1ccccc1)C
• Canonical SMILES: O=C(NCc1ccco1)CCN1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C20H26N2O2/c1-20(17-7-3-2-4-8-17)11-6-12-22(16-20)13-10-19(23)21-15-18-9-5-14-24-18/h2-5,7-9,14H,6,10-13,15-16H2,1H3,(H,21,23)
• InChIKey: LLGUKYVZIHLKLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-3-(3-methyl-3-phenylpiperidin-1-yl)propanamide
• IUPAC传统名: N-(furan-2-ylmethyl)-3-(3-methyl-3-phenylpiperidin-1-yl)propanamide
• 别名: N-(2-furylmethyl)-3-(3-methyl-3-phenylpiperidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.077627
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.47149217
• LogD (pH = 7.4): 0.99241906
• Log P: 2.8337624
• 摩尔折射率: 95.6012 cm^3
• 极化性: 37.129395 Å^3
• 极化表面积: 45.48 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: 3
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.4
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6