N-[(3-methoxyphenyl)methyl]-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 661788
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1(C(CCC(=O)NCc2cc(OC)ccc2)CCCC1)C
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCCN1C
• InChI: InChI=1S/C17H26N2O2/c1-19-11-4-3-7-15(19)9-10-17(20)18-13-14-6-5-8-16(12-14)21-2/h5-6,8,12,15H,3-4,7,9-11,13H2,1-2H3,(H,18,20)
• InChIKey: IQMPXMGBHZKNFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-(3-methoxybenzyl)-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.769352
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3002069
• LogD (pH = 7.4): -0.023045568
• Log P: 2.0874953
• 摩尔折射率: 85.134 cm^3
• 极化性: 33.265423 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.04
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6