3-hydroxy-3-{[methyl(thiophen-3-ylmethyl)amino]methyl}-1-(3-phenylpropyl)piperidin-2-one

• ChemBase编号: 554669
• 分子式: C21H28N2O2S
• 平均质量: 372.52422
• 单一同位素质量: 372.18714915
• SMILES: C1(C(=O)N(CCCc2ccccc2)CCC1)(CN(Cc1cscc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CCCc1ccccc1)Cc1cscc1
• InChI: InChI=1S/C21H28N2O2S/c1-22(15-19-10-14-26-16-19)17-21(25)11-6-13-23(20(21)24)12-5-9-18-7-3-2-4-8-18/h2-4,7-8,10,14,16,25H,5-6,9,11-13,15,17H2,1H3
• InChIKey: CUVJTXWBOYUMRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-{[methyl(thiophen-3-ylmethyl)amino]methyl}-1-(3-phenylpropyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-3-{[methyl(thiophen-3-ylmethyl)amino]methyl}-1-(3-phenylpropyl)piperidin-2-one
• 别名: 3-hydroxy-3-{[methyl(3-thienylmethyl)amino]methyl}-1-(3-phenylpropyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.443587
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.35985568
• LogD (pH = 7.4): 2.1019008
• Log P: 3.27479
• 摩尔折射率: 106.9186 cm^3
• 极化性: 41.450188 Å^3
• 极化表面积: 43.78 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: 3
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.81
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8