3-(furan-2-yl)-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)propanamide

• ChemBase编号: 861388
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: C(=O)(N(CC1CN(CCC1)C)CCc1ccccc1)CCc1occc1
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)CCc1ccco1)CCc1ccccc1
• InChI: InChI=1S/C22H30N2O2/c1-23-14-5-9-20(17-23)18-24(15-13-19-7-3-2-4-8-19)22(25)12-11-21-10-6-16-26-21/h2-4,6-8,10,16,20H,5,9,11-15,17-18H2,1H3
• InChIKey: NBDIIMNCUYMUPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-yl)-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)propanamide
• IUPAC传统名: 3-(furan-2-yl)-N-[(1-methylpiperidin-3-yl)methyl]-N-(2-phenylethyl)propanamide
• 别名: 3-(2-furyl)-N-[(1-methyl-3-piperidinyl)methyl]-N-(2-phenylethyl)propanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.037057213
• LogD (pH = 7.4): 1.7020223
• Log P: 3.1424093
• 摩尔折射率: 105.665 cm^3
• 极化性: 40.89792 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.05
• LOG S: -3.39
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 8