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

• ChemBase编号: 322665
• 分子式: C18H26N6OS
• 平均质量: 374.50364
• 单一同位素质量: 374.18888048
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N(Cc1nc2c(s1)CCCC2)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1CCCNC1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H26N6OS/c1-23(12-17-20-14-6-2-3-7-16(14)26-17)18(25)15-11-24(22-21-15)10-13-5-4-8-19-9-13/h11,13,19H,2-10,12H2,1H3
• InChIKey: NBJDHUGRKMCFRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(piperidin-3-ylmethyl)-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-(piperidin-3-ylmethyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-1-(piperidin-3-ylmethyl)-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: 1
• LogD (pH = 5.5): -1.4664125
• LogD (pH = 7.4): -0.99520576
• Log P: 1.7650304
• 摩尔折射率: 112.8383 cm^3
• 极化性: 38.44452 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.55
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5