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

• ChemBase编号: 504484
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C1(C(=O)N(Cc2cc(ccc2)C)CCC1)(CN1CCC(CC1)COC)O
• Canonical SMILES: COCC1CCN(CC1)CC1(O)CCCN(C1=O)Cc1cccc(c1)C
• InChI: InChI=1S/C21H32N2O3/c1-17-5-3-6-19(13-17)14-23-10-4-9-21(25,20(23)24)16-22-11-7-18(8-12-22)15-26-2/h3,5-6,13,18,25H,4,7-12,14-16H2,1-2H3
• InChIKey: VKKDWSGZRFGSOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.448567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3934524
• LogD (pH = 7.4): -0.052946486
• Log P: 1.9718534
• 摩尔折射率: 104.1789 cm^3
• 极化性: 40.45994 Å^3
• 极化表面积: 53.01 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: 1
• Log P: 2.2
• LOG S: -2.91
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5