1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 491778
• 分子式: C18H27N7OS
• 平均质量: 389.51828
• 单一同位素质量: 389.19977952
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(C(=O)c2c(nns2)C)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1snnc1C)CN1CCCCC1
• InChI: InChI=1S/C18H27N7OS/c1-13-16(27-22-19-13)18(26)25-10-6-7-14(11-25)17-21-20-15(23(17)2)12-24-8-4-3-5-9-24/h14H,3-12H2,1-2H3
• InChIKey: QUEGOIITZPZTMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7283555
• LogD (pH = 7.4): 0.5636186
• Log P: 0.68214357
• 摩尔折射率: 107.7657 cm^3
• 极化性: 39.54939 Å^3
• 极化表面积: 80.04 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: 0.68
• LOG S: -2.62
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 4