N-(4-methoxy-2-methylphenyl)-3-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 786591
• 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)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)Cc1cccc(n1)C
• InChI: InChI=1S/C23H31N3O2/c1-17-14-21(28-3)10-11-22(17)25-23(27)12-9-19-7-5-13-26(15-19)16-20-8-4-6-18(2)24-20/h4,6,8,10-11,14,19H,5,7,9,12-13,15-16H2,1-3H3,(H,25,27)
• InChIKey: RQCALOABTPWURX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-{1-[(6-methylpyridin-2-yl)methyl]piperidin-3-yl}propanamide
• 别名: N-(4-methoxy-2-methylphenyl)-3-{1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1902514
• LogD (pH = 7.4): 2.9245586
• Log P: 3.4840987
• 摩尔折射率: 113.7758 cm^3
• 极化性: 43.64266 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: 3.08
• LOG S: -4.51
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6