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

• ChemBase编号: 713248
• 分子式: C16H27N5O3S
• 平均质量: 369.48228
• 单一同位素质量: 369.18346075
• SMILES: S1(=O)(=O)CC(N(CC(=O)N2CCC(Cc3n(cnn3)C)CC2)C)CC1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)CC(=O)N1CCC(CC1)Cc1nncn1C
• InChI: InChI=1S/C16H27N5O3S/c1-19(14-5-8-25(23,24)11-14)10-16(22)21-6-3-13(4-7-21)9-15-18-17-12-20(15)2/h12-14H,3-11H2,1-2H3
• InChIKey: HWQQYDXAYPWLOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: -2.1852312
• 摩尔折射率: 97.119 cm^3
• 极化性: 37.414776 Å^3
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.470041
• LogD (pH = 7.4): -2.1902592

Provided by Chembridge

• Log P: -2.02
• LOG S: -1.48
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0