4-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-1,3λ6,4-oxathiazinane-3,3-dione

• ChemBase编号: 863948
• 分子式: C16H24ClN3O3S
• 平均质量: 373.89806
• 单一同位素质量: 373.12269032
• SMILES: S1(=O)(=O)N(CCOC1)CCCN1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: Clc1cccc(c1)N1CCN(CC1)CCCN1CCOCS1(=O)=O
• InChI: InChI=1S/C16H24ClN3O3S/c17-15-3-1-4-16(13-15)19-9-7-18(8-10-19)5-2-6-20-11-12-23-14-24(20,21)22/h1,3-4,13H,2,5-12,14H2
• InChIKey: KGKSRQHSMUWBNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-1,3λ^6,4-oxathiazinane-3,3-dione
• IUPAC传统名: 4-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-1,3λ^6,4-oxathiazinane-3,3-dione
• 别名: 4-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-1,3,4-oxathiazinane 3,3-dioxide

理论计算性质

JChem

• Acid pKa: 19.042973
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.49141595
• LogD (pH = 7.4): 1.0057501
• Log P: 1.2233711
• 摩尔折射率: 96.5404 cm^3
• 极化性: 37.874195 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.99
• LOG S: -2.01
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5