N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-[methyl(piperidin-4-yl)amino]acetamide

• ChemBase编号: 862163
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: c1(c(cc2c(c1)CCC2)OC)CNC(=O)CN(C1CCNCC1)C
• Canonical SMILES: COc1cc2CCCc2cc1CNC(=O)CN(C1CCNCC1)C
• InChI: InChI=1S/C19H29N3O2/c1-22(17-6-8-20-9-7-17)13-19(23)21-12-16-10-14-4-3-5-15(14)11-18(16)24-2/h10-11,17,20H,3-9,12-13H2,1-2H3,(H,21,23)
• InChIKey: YVNNHZSFWIAAOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-[methyl(piperidin-4-yl)amino]acetamide
• IUPAC传统名: N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-2-[methyl(piperidin-4-yl)amino]acetamide
• 别名: N~1~-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-N~2~-methyl-N~2~-piperidin-4-ylglycinamide

理论计算性质

JChem

• 极化性: 37.588547 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
• Acid pKa: 15.512654
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0172071
• LogD (pH = 7.4): -1.4488561
• Log P: 1.3031318
• 摩尔折射率: 96.905 cm^3

Provided by Chembridge

• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.58