3-[methyl({2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl})amino]-1λ6-thiolane-1,1-dione

• ChemBase编号: 384024
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: S1(=O)(=O)CC(N(CC(=O)N2CCC(Oc3cc(ccc3)C)CC2)C)CC1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)CC(=O)N1CCC(CC1)Oc1cccc(c1)C
• InChI: InChI=1S/C19H28N2O4S/c1-15-4-3-5-18(12-15)25-17-6-9-21(10-7-17)19(22)13-20(2)16-8-11-26(23,24)14-16/h3-5,12,16-17H,6-11,13-14H2,1-2H3
• InChIKey: BFFUJHXMLZLHGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl({2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl})amino]-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-[methyl({2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl})amino]-1λ^6-thiolane-1,1-dione
• 别名: (1,1-dioxidotetrahydro-3-thienyl)methyl{2-[4-(3-methylphenoxy)piperidin-1-yl]-2-oxoethyl}amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.029589098
• LogD (pH = 7.4): 0.24926239
• Log P: 0.2542785
• 摩尔折射率: 101.2647 cm^3
• 极化性: 40.338352 Å^3
• 极化表面积: 66.92 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: 5
• 质子供体: 0
• Log P: 0.88
• LOG S: -2.73
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 5