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

• ChemBase编号: 319232
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: C(=O)(C=C(C)C)N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)C=C(C)C)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C22H34N2O2/c1-5-24(22(25)14-18(2)3)17-20-9-7-12-23(16-20)13-11-19-8-6-10-21(15-19)26-4/h6,8,10,14-15,20H,5,7,9,11-13,16-17H2,1-4H3
• InChIKey: WVDOWSGQYWAPTG-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)-3-methylbut-2-enamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-3-methylbut-2-enamide
• 别名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-3-methyl-2-butenamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.38191545
• LogD (pH = 7.4): 2.0077987
• Log P: 3.5445876
• 摩尔折射率: 109.6122 cm^3
• 极化性: 42.172337 Å^3
• 极化表面积: 32.78 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: 4.11
• LOG S: -3.94
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6