1-(6-chloro-1,3-benzothiazol-2-yl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]piperidin-4-amine

• ChemBase编号: 442895
• 分子式: C18H22ClN5S
• 平均质量: 375.91878
• 单一同位素质量: 375.12844441
• SMILES: c1(nc2c(s1)cc(cc2)Cl)N1CCC(N(Cc2nc(c[nH]2)C)C)CC1
• Canonical SMILES: CN(C1CCN(CC1)c1nc2c(s1)cc(cc2)Cl)Cc1[nH]cc(n1)C
• InChI: InChI=1S/C18H22ClN5S/c1-12-10-20-17(21-12)11-23(2)14-5-7-24(8-6-14)18-22-15-4-3-13(19)9-16(15)25-18/h3-4,9-10,14H,5-8,11H2,1-2H3,(H,20,21)
• InChIKey: PFLZKTYHLZTEND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-chloro-1,3-benzothiazol-2-yl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-(6-chloro-1,3-benzothiazol-2-yl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]piperidin-4-amine
• 别名: 1-(6-chloro-1,3-benzothiazol-2-yl)-N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• Acid pKa: 14.0106125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2234981
• LogD (pH = 7.4): 2.8871653
• Log P: 3.347156
• 摩尔折射率: 102.7724 cm^3
• 极化性: 40.47555 Å^3
• 极化表面积: 48.05 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: 1
• Log P: 2.9
• LOG S: -3.41
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4