2-methoxy-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 584658
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N(C(=O)COC)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: COCC(=O)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C23H31N3O2/c1-19-6-3-4-8-22(19)17-25-12-9-20(10-13-25)15-26(23(27)18-28-2)16-21-7-5-11-24-14-21/h3-8,11,14,20H,9-10,12-13,15-18H2,1-2H3
• InChIKey: GLBGMDYNPFMONU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: 2-methoxy-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: 2-methoxy-N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.790024
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8896829
• LogD (pH = 7.4): 0.6658341
• Log P: 2.4750443
• 摩尔折射率: 113.0913 cm^3
• 极化性: 43.745136 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 2.51
• LOG S: -1.61
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7