3-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-1-carboxamide

• ChemBase编号: 780851
• 分子式: C18H22N6O2S
• 平均质量: 386.47128
• 单一同位素质量: 386.15249497
• SMILES: c1(n(c(nn1)CO)C)C1CN(C(=O)Nc2cc3sc(nc3cc2)C)CCC1
• Canonical SMILES: OCc1nnc(n1C)C1CCCN(C1)C(=O)Nc1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C18H22N6O2S/c1-11-19-14-6-5-13(8-15(14)27-11)20-18(26)24-7-3-4-12(9-24)17-22-21-16(10-25)23(17)2/h5-6,8,12,25H,3-4,7,9-10H2,1-2H3,(H,20,26)
• InChIKey: ACOAHPXXENBJTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-1-carboxamide
• IUPAC传统名: 3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-1-carboxamide
• 别名: 3-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.929965
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5860238
• LogD (pH = 7.4): 0.5872816
• Log P: 0.58729887
• 摩尔折射率: 105.196 cm^3
• 极化性: 39.809418 Å^3
• 极化表面积: 96.17 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: 5
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.55
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 3