2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 621983
• 分子式: C16H21N5OS2
• 平均质量: 363.50084
• 单一同位素质量: 363.11875232
• SMILES: n1c(scc1C(=O)N)N1CCN(Cc2nc3c(s2)CCCC3)CC1
• Canonical SMILES: NC(=O)c1csc(n1)N1CCN(CC1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C16H21N5OS2/c17-15(22)12-10-23-16(19-12)21-7-5-20(6-8-21)9-14-18-11-3-1-2-4-13(11)24-14/h10H,1-9H2,(H2,17,22)
• InChIKey: VMJOZYTXKNALEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide
• 别名: 2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.214373
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7912451
• LogD (pH = 7.4): 2.4053786
• Log P: 2.4229846
• 摩尔折射率: 96.0693 cm^3
• 极化性: 36.014065 Å^3
• 极化表面积: 75.35 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: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.25
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4