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

• ChemBase编号: 357656
• 分子式: C21H28N6OS
• 平均质量: 412.55162
• 单一同位素质量: 412.20453055
• SMILES: c1(nnn(c1)CC1CN(Cc2nc3c(s2)cccc3)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CC1CCCN(C1)Cc1nc2c(s1)cccc2)CC
• InChI: InChI=1S/C21H28N6OS/c1-3-26(4-2)21(28)18-14-27(24-23-18)13-16-8-7-11-25(12-16)15-20-22-17-9-5-6-10-19(17)29-20/h5-6,9-10,14,16H,3-4,7-8,11-13,15H2,1-2H3
• InChIKey: IETCTCLVJHOWBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]methyl}-N,N-diethyl-1,2,3-triazole-4-carboxamide
• 别名: 1-{[1-(1,3-benzothiazol-2-ylmethyl)-3-piperidinyl]methyl}-N,N-diethyl-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): 0.5521381
• LogD (pH = 7.4): 2.2950144
• Log P: 2.884518
• 摩尔折射率: 126.496 cm^3
• 极化性: 44.965965 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.51
• LOG S: -3.16
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5