1-(2,6-dimethylpyridin-4-yl)-4-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]piperazine

• ChemBase编号: 785308
• 分子式: C16H24N4OS
• 平均质量: 320.45296
• 单一同位素质量: 320.16708241
• SMILES: C(=O)([C@H]1N(CSC1)C)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: Cc1nc(C)cc(c1)N1CCN(CC1)C(=O)[C@@H]1CSCN1C
• InChI: InChI=1S/C16H24N4OS/c1-12-8-14(9-13(2)17-12)19-4-6-20(7-5-19)16(21)15-10-22-11-18(15)3/h8-9,15H,4-7,10-11H2,1-3H3/t15-/m0/s1
• InChIKey: VEWZPKLDPXIFDS-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyridin-4-yl)-4-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]piperazine
• IUPAC传统名: 1-(2,6-dimethylpyridin-4-yl)-4-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]piperazine
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-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): -1.5391353
• LogD (pH = 7.4): -1.0451885
• Log P: 0.5700276
• 摩尔折射率: 91.3091 cm^3
• 极化性: 35.014557 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.52
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 2