(2S)-2-amino-2-methyl-3-phenyl-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 723961
• 分子式: C19H29N3OS
• 平均质量: 347.51806
• 单一同位素质量: 347.20313356
• SMILES: C(=O)(N1CCC(N2CCSCC2)CC1)[C@](Cc1ccccc1)(N)C
• Canonical SMILES: O=C([C@](Cc1ccccc1)(N)C)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C19H29N3OS/c1-19(20,15-16-5-3-2-4-6-16)18(23)22-9-7-17(8-10-22)21-11-13-24-14-12-21/h2-6,17H,7-15,20H2,1H3/t19-/m0/s1
• InChIKey: VQNUTHOSKDVGJE-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-2-methyl-3-phenyl-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: (2S)-2-amino-2-methyl-3-phenyl-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]propan-1-one
• 别名: (2S)-2-methyl-1-oxo-3-phenyl-1-(4-thiomorpholin-4-ylpiperidin-1-yl)propan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.995474
• LogD (pH = 7.4): -0.60393393
• Log P: 1.5387553
• 摩尔折射率: 102.2564 cm^3
• 极化性: 40.143883 Å^3
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.88
• 极化表面积: 49.57 Å^2
• 可自由旋转的化学键: 4