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

• ChemBase编号: 772344
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: n1c(sc2c1CCCC2)CN1CCN(c2c(C(=O)N)cccn2)CC1
• Canonical SMILES: NC(=O)c1cccnc1N1CCN(CC1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H23N5OS/c19-17(24)13-4-3-7-20-18(13)23-10-8-22(9-11-23)12-16-21-14-5-1-2-6-15(14)25-16/h3-4,7H,1-2,5-6,8-12H2,(H2,19,24)
• InChIKey: BKQCSKYTNBWPOP-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]pyridine-3-carboxamide
• IUPAC传统名: 2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]pyridine-3-carboxamide
• 别名: 2-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.742961
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1700677
• LogD (pH = 7.4): 2.0352552
• Log P: 2.0708766
• 摩尔折射率: 99.9162 cm^3
• 极化性: 37.27484 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: 2.78
• LOG S: -4.18
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 4