methyl 4-{4-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]piperazin-1-yl}benzoate

• ChemBase编号: 772715
• 分子式: C17H23N3O3S
• 平均质量: 349.44782
• 单一同位素质量: 349.14601261
• SMILES: C(=O)([C@H]1N(CSC1)C)N1CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)[C@@H]1CSCN1C
• InChI: InChI=1S/C17H23N3O3S/c1-18-12-24-11-15(18)16(21)20-9-7-19(8-10-20)14-5-3-13(4-6-14)17(22)23-2/h3-6,15H,7-12H2,1-2H3/t15-/m0/s1
• InChIKey: RLAVESBEUKVVSN-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]piperazin-1-yl}benzoate
• IUPAC传统名: methyl 4-{4-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]piperazin-1-yl}benzoate
• 别名: methyl 4-(4-{[(4R)-3-methyl-1,3-thiazolidin-4-yl]carbonyl}-1-piperazinyl)benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3306503
• LogD (pH = 7.4): 1.5252938
• Log P: 1.5284367
• 摩尔折射率: 96.3083 cm^3
• 极化性: 36.821117 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.03
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4