3-hydroxy-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-1-(2-phenylethyl)piperidin-2-one

• ChemBase编号: 742423
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: C1(C(=O)N(CCc2ccccc2)CCC1)(CN(CCO)C)O
• Canonical SMILES: OCCN(CC1(O)CCCN(C1=O)CCc1ccccc1)C
• InChI: InChI=1S/C17H26N2O3/c1-18(12-13-20)14-17(22)9-5-10-19(16(17)21)11-8-15-6-3-2-4-7-15/h2-4,6-7,20,22H,5,8-14H2,1H3
• InChIKey: UQCXZATYZCYCKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-1-(2-phenylethyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-1-(2-phenylethyl)piperidin-2-one
• 别名: 3-hydroxy-3-{[(2-hydroxyethyl)(methyl)amino]methyl}-1-(2-phenylethyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.444239
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.422582
• LogD (pH = 7.4): -0.7319977
• Log P: 0.63520426
• 摩尔折射率: 86.8915 cm^3
• 极化性: 33.830242 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: 0.87
• LOG S: -2.18
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 7