1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase编号: 854547
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)CC(Cc2c(C)cccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CN(Cc1ccncc1)C)Cc1ccccc1C
• InChI: InChI=1S/C23H31N3O2/c1-19-6-3-4-7-21(19)14-23(18-27)10-5-13-26(17-23)22(28)16-25(2)15-20-8-11-24-12-9-20/h3-4,6-9,11-12,27H,5,10,13-18H2,1-2H3
• InChIKey: SHKCBEUFROCPHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• 别名: {3-(2-methylbenzyl)-1-[N-methyl-N-(4-pyridinylmethyl)glycyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.059618
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8482294
• LogD (pH = 7.4): 2.1107638
• Log P: 2.2197256
• 摩尔折射率: 112.6676 cm^3
• 极化性: 43.673244 Å^3
• 极化表面积: 56.67 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: 1.94
• LOG S: -2.15
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7