3-hydroxy-1-[(3-methylphenyl)methyl]-3-({[(3-methylpyridin-4-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 338492
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(O)CNCc1c(cncc1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CNCc1ccncc1C
• InChI: InChI=1S/C21H27N3O2/c1-16-5-3-6-18(11-16)14-24-10-4-8-21(26,20(24)25)15-23-13-19-7-9-22-12-17(19)2/h3,5-7,9,11-12,23,26H,4,8,10,13-15H2,1-2H3
• InChIKey: OSIQDBCIQXNSFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-[(3-methylphenyl)methyl]-3-({[(3-methylpyridin-4-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(3-methylphenyl)methyl]-3-({[(3-methylpyridin-4-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 3-hydroxy-1-(3-methylbenzyl)-3-({[(3-methyl-4-pyridinyl)methyl]amino}methyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.450392
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6240826
• LogD (pH = 7.4): 1.0503292
• Log P: 2.1872406
• 摩尔折射率: 103.0876 cm^3
• 极化性: 39.90667 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.8
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6