1-{1-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]-4-phenylpiperidin-4-yl}ethan-1-one

• ChemBase编号: 392154
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: C(=O)([C@H]1N(CSC1)C)N1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: CN1CSC[C@H]1C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C18H24N2O2S/c1-14(21)18(15-6-4-3-5-7-15)8-10-20(11-9-18)17(22)16-12-23-13-19(16)2/h3-7,16H,8-13H2,1-2H3/t16-/m0/s1
• InChIKey: OKPRUJHERZCWRQ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]-4-phenylpiperidin-4-yl}ethan-1-one
• IUPAC传统名: 1-{1-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]-4-phenylpiperidin-4-yl}ethanone
• 别名: 1-(1-{[(4R)-3-methyl-1,3-thiazolidin-4-yl]carbonyl}-4-phenyl-4-piperidinyl)ethanone

理论计算性质

JChem

• Acid pKa: 18.935667
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8286676
• LogD (pH = 7.4): 1.8785992
• Log P: 1.8792744
• 摩尔折射率: 94.2634 cm^3
• 极化性: 36.840607 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.28
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3