N-[(2-ethoxy-3-methoxyphenyl)methyl]-N-methyl-2-[methyl(piperidin-4-yl)amino]acetamide

• ChemBase编号: 427880
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: C(=O)(N(Cc1c(c(OC)ccc1)OCC)C)CN(C1CCNCC1)C
• Canonical SMILES: CCOc1c(cccc1OC)CN(C(=O)CN(C1CCNCC1)C)C
• InChI: InChI=1S/C19H31N3O3/c1-5-25-19-15(7-6-8-17(19)24-4)13-22(3)18(23)14-21(2)16-9-11-20-12-10-16/h6-8,16,20H,5,9-14H2,1-4H3
• InChIKey: HISIFQVVYJKRQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethoxy-3-methoxyphenyl)methyl]-N-methyl-2-[methyl(piperidin-4-yl)amino]acetamide
• IUPAC传统名: N-[(2-ethoxy-3-methoxyphenyl)methyl]-N-methyl-2-[methyl(piperidin-4-yl)amino]acetamide
• 别名: N~1~-(2-ethoxy-3-methoxybenzyl)-N~1~,N~2~-dimethyl-N~2~-piperidin-4-ylglycinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.634968
• LogD (pH = 7.4): -2.038793
• Log P: 0.71825904
• 摩尔折射率: 100.1323 cm^3
• 极化性: 39.1505 Å^3
• 极化表面积: 54.04 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: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.18
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8