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

• ChemBase编号: 583920
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: C(=O)(N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC)COC
• Canonical SMILES: COCC(=O)N(CC1CCCN(C1)CCc1cccc(c1)OC)CC
• InChI: InChI=1S/C20H32N2O3/c1-4-22(20(23)16-24-2)15-18-8-6-11-21(14-18)12-10-17-7-5-9-19(13-17)25-3/h5,7,9,13,18H,4,6,8,10-12,14-16H2,1-3H3
• InChIKey: LVSCOZLHKBAZTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.836773
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1631668
• LogD (pH = 7.4): 0.4741781
• Log P: 1.9841769
• 摩尔折射率: 101.4624 cm^3
• 极化性: 39.406055 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -1.25
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 6