4-(3-{[(3R)-3-methylpiperazin-1-yl]sulfonyl}benzoyl)thiomorpholine

• ChemBase编号: 563100
• 分子式: C16H23N3O3S2
• 平均质量: 369.50212
• 单一同位素质量: 369.11808361
• SMILES: S(=O)(=O)(N1C[C@H](NCC1)C)c1cc(C(=O)N2CCSCC2)ccc1
• Canonical SMILES: C[C@H]1NCCN(C1)S(=O)(=O)c1cccc(c1)C(=O)N1CCSCC1
• InChI: InChI=1S/C16H23N3O3S2/c1-13-12-19(6-5-17-13)24(21,22)15-4-2-3-14(11-15)16(20)18-7-9-23-10-8-18/h2-4,11,13,17H,5-10,12H2,1H3/t13-/m1/s1
• InChIKey: XPKOQUFEENSIOC-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[(3R)-3-methylpiperazin-1-yl]sulfonyl}benzoyl)thiomorpholine
• IUPAC传统名: 4-{3-[(3R)-3-methylpiperazin-1-ylsulfonyl]benzoyl}thiomorpholine
• 别名: 4-(3-{[(3R)-3-methylpiperazin-1-yl]sulfonyl}benzoyl)thiomorpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1764237
• LogD (pH = 7.4): 0.3345797
• Log P: 0.5664266
• 摩尔折射率: 97.4154 cm^3
• 极化性: 38.167976 Å^3
• 极化表面积: 69.72 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: 4
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.36
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2