4-[4-(4-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-1λ6-thiane-1,1-dione

• ChemBase编号: 736424
• 分子式: C18H26N2O4S
• 平均质量: 366.47504
• 单一同位素质量: 366.16132832
• SMILES: S1(=O)(=O)CCC(C(=O)N2C(CN(c3ccc(cc3)OC)CC2)C)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(C(C1)C)C(=O)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C18H26N2O4S/c1-14-13-19(16-3-5-17(24-2)6-4-16)9-10-20(14)18(21)15-7-11-25(22,23)12-8-15/h3-6,14-15H,7-13H2,1-2H3
• InChIKey: CJUJSDGUOBNQBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(4-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-[4-(4-methoxyphenyl)-2-methylpiperazine-1-carbonyl]-1λ^6-thiane-1,1-dione
• 别名: 1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]-4-(4-methoxyphenyl)-2-methylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6945318
• LogD (pH = 7.4): 0.71381885
• Log P: 0.7140704
• 摩尔折射率: 97.7951 cm^3
• 极化性: 38.198627 Å^3
• 极化表面积: 66.92 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: 4
• 质子供体: 0
• Log P: 0.45
• LOG S: -2.26
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3