N-[(3-methoxyphenyl)methyl]-3-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 524341
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(Cc2nc(ccc2)C)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)Cc1cccc(n1)C
• InChI: InChI=1S/C23H31N3O2/c1-18-6-3-9-21(25-18)17-26-13-5-8-19(16-26)11-12-23(27)24-15-20-7-4-10-22(14-20)28-2/h3-4,6-7,9-10,14,19H,5,8,11-13,15-17H2,1-2H3,(H,24,27)
• InChIKey: FISWKQWMKURVPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-3-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-3-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}propanamide
• 别名: N-(3-methoxybenzyl)-3-{1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.411766
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38373455
• LogD (pH = 7.4): 2.1180418
• Log P: 2.677582
• 摩尔折射率: 111.7888 cm^3
• 极化性: 43.72944 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -3.92
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7