5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-1,3-benzothiazol-2-amine

• ChemBase编号: 607813
• 分子式: C22H25N3OS
• 平均质量: 379.5184
• 单一同位素质量: 379.17183344
• SMILES: n1c(sc2c1cc(C(=O)N1CC(CCc3c(C)cccc3)CCC1)cc2)N
• Canonical SMILES: Nc1sc2c(n1)cc(cc2)C(=O)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C22H25N3OS/c1-15-5-2-3-7-17(15)9-8-16-6-4-12-25(14-16)21(26)18-10-11-20-19(13-18)24-22(23)27-20/h2-3,5,7,10-11,13,16H,4,6,8-9,12,14H2,1H3,(H2,23,24)
• InChIKey: HPVOPYQZSMTRKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-1,3-benzothiazol-2-amine
• IUPAC传统名: 5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-1,3-benzothiazol-2-amine
• 别名: 5-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}carbonyl)-1,3-benzothiazol-2-amine

理论计算性质

JChem

• Acid pKa: 16.232119
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.0127773
• LogD (pH = 7.4): 5.0184174
• Log P: 5.01849
• 摩尔折射率: 111.126 cm^3
• 极化性: 43.036022 Å^3
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.04
• LOG S: -5.42
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 4