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

• ChemBase编号: 708581
• 分子式: C17H25N3OS
• 平均质量: 319.4649
• 单一同位素质量: 319.17183344
• SMILES: C(=O)([C@H]1N(CSC1)C)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: CN1CSC[C@H]1C(=O)N1CCN(CC1)Cc1cccc(c1)C
• InChI: InChI=1S/C17H25N3OS/c1-14-4-3-5-15(10-14)11-19-6-8-20(9-7-19)17(21)16-12-22-13-18(16)2/h3-5,10,16H,6-9,11-13H2,1-2H3/t16-/m0/s1
• InChIKey: HFJBQXWITBIRRP-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.19414419
• LogD (pH = 7.4): 1.7078544
• Log P: 1.871734
• 摩尔折射率: 93.4383 cm^3
• 极化性: 36.3804 Å^3
• 极化表面积: 26.79 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: 1.9
• LOG S: -3.15
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3