N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 581072
• 分子式: C19H24N6OS
• 平均质量: 384.49846
• 单一同位素质量: 384.17323042
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)N(Cc1nc2c(s1)cccc2)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCC1CCCCN1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C19H24N6OS/c1-24(13-18-21-15-7-2-3-8-17(15)27-18)19(26)16-12-25(23-22-16)11-9-14-6-4-5-10-20-14/h2-3,7-8,12,14,20H,4-6,9-11,13H2,1H3
• InChIKey: KWDMOBKCRYCHPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.98546225
• LogD (pH = 7.4): -0.569774
• Log P: 2.2476277
• 摩尔折射率: 116.2305 cm^3
• 极化性: 41.28581 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.97
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6