(1-methyl-1H-imidazol-2-yl)[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methanol

• ChemBase编号: 514633
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2nc3c(s2)CCCC3)CC1)O
• Canonical SMILES: Cn1ccnc1C(C1CCN(CC1)Cc1nc2c(s1)CCCC2)O
• InChI: InChI=1S/C18H26N4OS/c1-21-11-8-19-18(21)17(23)13-6-9-22(10-7-13)12-16-20-14-4-2-3-5-15(14)24-16/h8,11,13,17,23H,2-7,9-10,12H2,1H3
• InChIKey: DYTGFORZQBRFSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-1H-imidazol-2-yl)[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methanol
• IUPAC传统名: (1-methylimidazol-2-yl)[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methanol
• 别名: (1-methyl-1H-imidazol-2-yl)[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 13.328707
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11762361
• LogD (pH = 7.4): 1.7126284
• Log P: 1.9986737
• 摩尔折射率: 96.2113 cm^3
• 极化性: 37.06025 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.12
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4