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

• ChemBase编号: 757426
• 分子式: C22H27N3OS
• 平均质量: 381.53428
• 单一同位素质量: 381.1874835
• SMILES: C(=O)([C@H]1N(CSC1)C)N1CCN(C(c2ccccc2)c2ccccc2)CC1
• Canonical SMILES: CN1CSC[C@H]1C(=O)N1CCN(CC1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H27N3OS/c1-23-17-27-16-20(23)22(26)25-14-12-24(13-15-25)21(18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-11,20-21H,12-17H2,1H3/t20-/m0/s1
• InChIKey: OYTDBXVRXBRACL-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)-4-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]piperazine
• IUPAC传统名: 1-(diphenylmethyl)-4-[(4R)-3-methyl-1,3-thiazolidine-4-carbonyl]piperazine
• 别名: 1-(diphenylmethyl)-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): 1.4451115
• LogD (pH = 7.4): 2.9721928
• Log P: 3.1425529
• 摩尔折射率: 112.6799 cm^3
• 极化性: 44.2263 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.94
• LOG S: -4.49
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4