N-(2,1,3-benzothiadiazol-4-yl)-4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-carboxamide

• ChemBase编号: 425366
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: c12c(NC(=O)N3CCC(C(c4n(ccn4)C)O)CC3)cccc2nsn1
• Canonical SMILES: O=C(N1CCC(CC1)C(c1nccn1C)O)Nc1cccc2c1nsn2
• InChI: InChI=1S/C17H20N6O2S/c1-22-10-7-18-16(22)15(24)11-5-8-23(9-6-11)17(25)19-12-3-2-4-13-14(12)21-26-20-13/h2-4,7,10-11,15,24H,5-6,8-9H2,1H3,(H,19,25)
• InChIKey: FKFIITUPKPNXJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-4-yl)-4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-4-yl)-4-[hydroxy(1-methylimidazol-2-yl)methyl]piperidine-1-carboxamide
• 别名: N-2,1,3-benzothiadiazol-4-yl-4-[hydroxy(1-methyl-1H-imidazol-2-yl)methyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.430572
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9989626
• LogD (pH = 7.4): 1.3537866
• Log P: 1.3618541
• 摩尔折射率: 99.9522 cm^3
• 极化性: 38.1091 Å^3
• 极化表面积: 96.17 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: 5
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 3