2-{2-[2-(1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase编号: 762979
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c1(nc2c(s1)CCCC2)C(=O)N1C(CCn2cncc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1cncc1)c1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H24N4OS/c23-18(17-20-15-6-1-2-7-16(15)24-17)22-10-4-3-5-14(22)8-11-21-12-9-19-13-21/h9,12-14H,1-8,10-11H2
• InChIKey: YJWDFUYEELKHCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 2-{2-[2-(imidazol-1-yl)ethyl]piperidine-1-carbonyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: 2-({2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}carbonyl)-4,5,6,7-tetrahydro-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.110377
• LogD (pH = 7.4): 2.5745504
• Log P: 2.6432054
• 摩尔折射率: 95.23 cm^3
• 极化性: 36.024895 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 3.51
• LOG S: -4.71
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4