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

• ChemBase编号: 758212
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C1(C(=O)N(CCc2ccccc2)CCC1)(CN(CC1(CC1)CO)C)O
• Canonical SMILES: OCC1(CC1)CN(CC1(O)CCCN(C1=O)CCc1ccccc1)C
• InChI: InChI=1S/C20H30N2O3/c1-21(14-19(16-23)10-11-19)15-20(25)9-5-12-22(18(20)24)13-8-17-6-3-2-4-7-17/h2-4,6-7,23,25H,5,8-16H2,1H3
• InChIKey: AJJFCEIITGAQTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444926
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0032792
• LogD (pH = 7.4): -0.4150892
• Log P: 1.2031132
• 摩尔折射率: 98.714 cm^3
• 极化性: 38.62531 Å^3
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.99
• LOG S: -2.57
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 8