N-methyl-1-[2-(piperidin-1-yl)ethyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 371296
• 分子式: C19H28N6OS
• 平均质量: 388.53022
• 单一同位素质量: 388.20453055
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)N(Cc1nc2c(s1)CCCC2)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCN1CCCCC1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H28N6OS/c1-23(14-18-20-15-7-3-4-8-17(15)27-18)19(26)16-13-25(22-21-16)12-11-24-9-5-2-6-10-24/h13H,2-12,14H2,1H3
• InChIKey: PZEXHHQMDRGMLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[2-(piperidin-1-yl)ethyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-1-[2-(piperidin-1-yl)ethyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-1-[2-(1-piperidinyl)ethyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4549872
• LogD (pH = 7.4): 1.2799503
• Log P: 2.4881253
• 摩尔折射率: 118.1238 cm^3
• 极化性: 40.27791 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 1.83
• LOG S: -2.79
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6