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

• ChemBase编号: 531737
• 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(Cc1sccc1)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CCCc1ccccc1)Cc1cccs1
• InChI: InChI=1S/C21H28N2O2S/c1-22(16-19-11-6-15-26-19)17-21(25)12-7-14-23(20(21)24)13-5-10-18-8-3-2-4-9-18/h2-4,6,8-9,11,15,25H,5,7,10,12-14,16-17H2,1H3
• InChIKey: NVBHAHFMNWGNHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.4441395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3466423
• LogD (pH = 7.4): 2.0358572
• Log P: 3.4072294
• 摩尔折射率: 106.7027 cm^3
• 极化性: 41.452843 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