1-(4-methoxyphenyl)-2,2-dimethyl-4-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]piperazine

• ChemBase编号: 755460
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: C(=O)(N1CC(N(CC1)c1ccc(cc1)OC)(C)C)[C@H]1N(CSC1)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)[C@@H]1CSCN1C
• InChI: InChI=1S/C18H27N3O2S/c1-18(2)12-20(17(22)16-11-24-13-19(16)3)9-10-21(18)14-5-7-15(23-4)8-6-14/h5-8,16H,9-13H2,1-4H3/t16-/m0/s1
• InChIKey: HWRZAQMFTKNCQA-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]piperazine
• IUPAC传统名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]piperazine
• 别名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-{[(4R)-3-methyl-1,3-thiazolidin-4-yl]carbonyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9032121
• LogD (pH = 7.4): 2.062059
• Log P: 2.06444
• 摩尔折射率: 99.8032 cm^3
• 极化性: 38.585835 Å^3
• 极化表面积: 36.02 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: 2.06
• LOG S: -3.51
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3