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

• ChemBase编号: 541946
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: C1(C(=O)N(Cc2cc(ccc2)C)CCC1)(CN(CC(C)C)C)O
• Canonical SMILES: CC(CN(CC1(O)CCCN(C1=O)Cc1cccc(c1)C)C)C
• InChI: InChI=1S/C19H30N2O2/c1-15(2)12-20(4)14-19(23)9-6-10-21(18(19)22)13-17-8-5-7-16(3)11-17/h5,7-8,11,15,23H,6,9-10,12-14H2,1-4H3
• InChIKey: IJQLBOBEDORSAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.458626
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6427964
• LogD (pH = 7.4): 0.4267917
• Log P: 2.7943697
• 摩尔折射率: 94.6296 cm^3
• 极化性: 36.81783 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 3.63
• LOG S: -2.53
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5