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

• ChemBase编号: 580401
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(OC)ccc3)CCC2)CC)cocc1
• Canonical SMILES: CCN(C(=O)c1cocc1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C22H30N2O3/c1-3-24(22(25)20-10-13-27-17-20)16-19-7-5-11-23(15-19)12-9-18-6-4-8-21(14-18)26-2/h4,6,8,10,13-14,17,19H,3,5,7,9,11-12,15-16H2,1-2H3
• InChIKey: PZGLPBBDDKNTKT-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)furan-3-carboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)furan-3-carboxamide
• 别名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.04458675
• LogD (pH = 7.4): 1.7078788
• Log P: 3.1527183
• 摩尔折射率: 108.1929 cm^3
• 极化性: 41.275166 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: 2.83
• LOG S: -2.96
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 6