4-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-1λ6-thiane-1,1-dione

• ChemBase编号: 717499
• 分子式: C17H29N5O3S
• 平均质量: 383.50886
• 单一同位素质量: 383.19911081
• SMILES: n1(c(nnc1CN(C)C)C1CN(C(=O)C2CCS(=O)(=O)CC2)CCC1)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCCN(C1)C(=O)C1CCS(=O)(=O)CC1)C
• InChI: InChI=1S/C17H29N5O3S/c1-20(2)12-15-18-19-16(21(15)3)14-5-4-8-22(11-14)17(23)13-6-9-26(24,25)10-7-13/h13-14H,4-12H2,1-3H3
• InChIKey: ANIRKRKHWZDRSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-1λ^6-thiane-1,1-dione
• IUPAC传统名: 4-(3-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidine-1-carbonyl)-1λ^6-thiane-1,1-dione
• 别名: 1-(5-{1-[(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)carbonyl]piperidin-3-yl}-4-methyl-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.6127353
• LogD (pH = 7.4): -1.6262681
• Log P: -1.5750812
• 摩尔折射率: 102.3848 cm^3
• 极化性: 39.31737 Å^3
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.1
• LOG S: -2.37
• 极化表面积: 88.4 Å^2
• 可自由旋转的化学键: 4