N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-4-methyl-1H-imidazole-5-carboxamide

• ChemBase编号: 497530
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC(=O)c2c(nc[nH]2)C)CCC1
• Canonical SMILES: O=C(c1[nH]cnc1C)NC1CCCN(C1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H19N5OS/c1-11-15(19-10-18-11)16(23)20-12-5-4-8-22(9-12)17-21-13-6-2-3-7-14(13)24-17/h2-3,6-7,10,12H,4-5,8-9H2,1H3,(H,18,19)(H,20,23)
• InChIKey: WMNIMTMHUXZHTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-4-methyl-1H-imidazole-5-carboxamide
• IUPAC传统名: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-5-methyl-3H-imidazole-4-carboxamide
• 别名: N-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-4-methyl-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.95807
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0445898
• LogD (pH = 7.4): 2.1780908
• Log P: 2.1802688
• 摩尔折射率: 93.7297 cm^3
• 极化性: 36.245907 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.53
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 3