2-methyl-4-(3-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}phenyl)butan-2-ol

• ChemBase编号: 854347
• 分子式: C21H29N3O2S
• 平均质量: 387.53886
• 单一同位素质量: 387.19804818
• SMILES: n1c(csc1C)CN1CCN(C(=O)c2cc(CCC(O)(C)C)ccc2)CC1
• Canonical SMILES: Cc1scc(n1)CN1CCN(CC1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C21H29N3O2S/c1-16-22-19(15-27-16)14-23-9-11-24(12-10-23)20(25)18-6-4-5-17(13-18)7-8-21(2,3)26/h4-6,13,15,26H,7-12,14H2,1-3H3
• InChIKey: AKPXLWKHQMAHGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(3-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(3-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-[3-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-piperazinyl}carbonyl)phenyl]-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1651134
• LogD (pH = 7.4): 2.3659241
• Log P: 2.3691921
• 摩尔折射率: 109.9483 cm^3
• 极化性: 42.04354 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.99
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6