3-hydroxy-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 453344
• 分子式: C19H30N2O3
• 平均质量: 334.4531
• 单一同位素质量: 334.22564283
• SMILES: C1(C(=O)N(Cc2ccc(cc2)C(C)C)CCC1)(CN(CCO)C)O
• Canonical SMILES: OCCN(CC1(O)CCCN(C1=O)Cc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C19H30N2O3/c1-15(2)17-7-5-16(6-8-17)13-21-10-4-9-19(24,18(21)23)14-20(3)11-12-22/h5-8,15,22,24H,4,9-14H2,1-3H3
• InChIKey: HCMTVZCHBSGCQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-1-{[4-(propan-2-yl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-1-[(4-isopropylphenyl)methyl]piperidin-2-one
• 别名: 3-hydroxy-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-1-(4-isopropylbenzyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.4428
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4662286
• LogD (pH = 7.4): 0.224358
• Log P: 1.5915523
• 摩尔折射率: 96.3273 cm^3
• 极化性: 37.43098 Å^3
• 极化表面积: 64.01 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: 2
• Log P: 1.71
• LOG S: -3.1
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7