N-[1-(6-methoxynaphthalen-2-yl)ethyl]-2-[methyl(piperidin-4-yl)amino]acetamide

• ChemBase编号: 615725
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: C(=O)(NC(c1cc2c(cc(cc2)OC)cc1)C)CN(C1CCNCC1)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(NC(=O)CN(C1CCNCC1)C)C
• InChI: InChI=1S/C21H29N3O2/c1-15(23-21(25)14-24(2)19-8-10-22-11-9-19)16-4-5-18-13-20(26-3)7-6-17(18)12-16/h4-7,12-13,15,19,22H,8-11,14H2,1-3H3,(H,23,25)
• InChIKey: IVBHKISQMOPQOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(6-methoxynaphthalen-2-yl)ethyl]-2-[methyl(piperidin-4-yl)amino]acetamide
• IUPAC传统名: N-[1-(6-methoxynaphthalen-2-yl)ethyl]-2-[methyl(piperidin-4-yl)amino]acetamide
• 别名: N~1~-[1-(6-methoxy-2-naphthyl)ethyl]-N~2~-methyl-N~2~-piperidin-4-ylglycinamide

理论计算性质

JChem

• Acid pKa: 14.605443
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.618512
• LogD (pH = 7.4): -1.0504392
• Log P: 1.701498
• 摩尔折射率: 104.8928 cm^3
• 极化性: 42.33046 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.75
• LOG S: -4.14
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6