N-(4-methoxy-2-methylphenyl)-3-{1-[(3-methylpyridin-4-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 660711
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(Cc2c(cncc2)C)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)Cc1ccncc1C
• InChI: InChI=1S/C23H31N3O2/c1-17-13-21(28-3)7-8-22(17)25-23(27)9-6-19-5-4-12-26(15-19)16-20-10-11-24-14-18(20)2/h7-8,10-11,13-14,19H,4-6,9,12,15-16H2,1-3H3,(H,25,27)
• InChIKey: XOFHNKTYXOVWFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-{1-[(3-methylpyridin-4-yl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-{1-[(3-methylpyridin-4-yl)methyl]piperidin-3-yl}propanamide
• 别名: N-(4-methoxy-2-methylphenyl)-3-{1-[(3-methylpyridin-4-yl)methyl]piperidin-3-yl}propanamide

理论计算性质

JChem

• Acid pKa: 14.988185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.665476
• LogD (pH = 7.4): 2.3350897
• Log P: 3.784678
• 摩尔折射率: 114.7477 cm^3
• 极化性: 43.64152 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.4
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7