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

• ChemBase编号: 771127
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: N1(CC(CNC(=O)CCc2cc(OC)ccc2)CCC1)C
• Canonical SMILES: COc1cccc(c1)CCC(=O)NCC1CCCN(C1)C
• InChI: InChI=1S/C17H26N2O2/c1-19-10-4-6-15(13-19)12-18-17(20)9-8-14-5-3-7-16(11-14)21-2/h3,5,7,11,15H,4,6,8-10,12-13H2,1-2H3,(H,18,20)
• InChIKey: MSZBDEMVPJLZLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 1.8435886
• 摩尔折射率: 85.319 cm^3
• 极化性: 33.26757 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
• Acid pKa: 15.944515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3237917
• LogD (pH = 7.4): 0.29840216

Provided by Chembridge

• Log P: 1.82
• LOG S: -2.87
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1