3-(furan-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]propanamide

• ChemBase编号: 755532
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: C(=O)(N(CC1CCN(CC1)C)CCc1ccc(cc1)OC)CCc1occc1
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)CCc1ccco1)CC1CCN(CC1)C
• InChI: InChI=1S/C23H32N2O3/c1-24-14-11-20(12-15-24)18-25(23(26)10-9-22-4-3-17-28-22)16-13-19-5-7-21(27-2)8-6-19/h3-8,17,20H,9-16,18H2,1-2H3
• InChIKey: ZYHCFJUVEMECBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]propanamide
• IUPAC传统名: 3-(furan-2-yl)-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]propanamide
• 别名: 3-(2-furyl)-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methyl-4-piperidinyl)methyl]propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.23364381
• LogD (pH = 7.4): 1.380904
• Log P: 2.9431815
• 摩尔折射率: 112.227 cm^3
• 极化性: 43.406807 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.29
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 8