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

• ChemBase编号: 713859
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(C(=O)[C@H]2N(CSC2)C)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(=O)[C@@H]1CSCN1C
• InChI: InChI=1S/C17H23N3O3S/c1-18-12-24-11-14(18)17(22)20-9-7-19(8-10-20)16(21)13-5-3-4-6-15(13)23-2/h3-6,14H,7-12H2,1-2H3/t14-/m0/s1
• InChIKey: FNRVNWXKTOILAN-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxybenzoyl)-4-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]piperazine
• IUPAC传统名: 1-(2-methoxybenzoyl)-4-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]piperazine
• 别名: 1-(2-methoxybenzoyl)-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): 0.3594774
• LogD (pH = 7.4): 0.55409455
• Log P: 0.55723697
• 摩尔折射率: 95.1894 cm^3
• 极化性: 36.619106 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 0.3
• LOG S: -3.31
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3