N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)pent-4-enamide

• ChemBase编号: 437110
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: C(=O)(N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC)CCC=C
• Canonical SMILES: C=CCCC(=O)N(CC1CCCN(C1)CCc1cccc(c1)OC)CC
• InChI: InChI=1S/C22H34N2O2/c1-4-6-12-22(25)24(5-2)18-20-10-8-14-23(17-20)15-13-19-9-7-11-21(16-19)26-3/h4,7,9,11,16,20H,1,5-6,8,10,12-15,17-18H2,2-3H3
• InChIKey: YWSOQDSLDSDBBK-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)pent-4-enamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)pent-4-enamide
• 别名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-4-pentenamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.29663935
• LogD (pH = 7.4): 1.9339844
• Log P: 3.4439836
• 摩尔折射率: 108.882 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: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.08
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8