N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-2-methylfuran-3-carboxamide

• ChemBase编号: 758729
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(OC)ccc3)CCC2)CC)c(occ1)C
• Canonical SMILES: CCN(C(=O)c1ccoc1C)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C23H32N2O3/c1-4-25(23(26)22-11-14-28-18(22)2)17-20-8-6-12-24(16-20)13-10-19-7-5-9-21(15-19)27-3/h5,7,9,11,14-15,20H,4,6,8,10,12-13,16-17H2,1-3H3
• InChIKey: JFAJGGGZNCOLQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-2-methylfuran-3-carboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-2-methylfuran-3-carboxamide
• 别名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-2-methyl-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2373492
• LogD (pH = 7.4): 1.8964617
• Log P: 3.3522797
• 摩尔折射率: 113.3426 cm^3
• 极化性: 43.041515 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 3.33
• LOG S: -3.44
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6