N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-3-(1,2-oxazolidin-2-yl)propanamide

• ChemBase编号: 777369
• 分子式: C23H37N3O3
• 平均质量: 403.55818
• 单一同位素质量: 403.28349206
• SMILES: C(=O)(CCN1OCCC1)N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)CCN1CCCO1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C23H37N3O3/c1-3-25(23(27)11-15-26-13-6-16-29-26)19-21-8-5-12-24(18-21)14-10-20-7-4-9-22(17-20)28-2/h4,7,9,17,21H,3,5-6,8,10-16,18-19H2,1-2H3
• InChIKey: NUFGJAHGNDZUQZ-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-(1,2-oxazolidin-2-yl)propanamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-3-(1,2-oxazolidin-2-yl)propanamide
• 别名: N-ethyl-3-(2-isoxazolidinyl)-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)propanamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3592002
• LogD (pH = 7.4): 0.27830818
• Log P: 1.7883095
• 摩尔折射率: 116.986 cm^3
• 极化性: 45.7298 Å^3
• 极化表面积: 45.25 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: 4
• 质子供体: 0
• Log P: 3.05
• LOG S: -0.9
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 8