1-(1-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase编号: 704891
• 分子式: C18H27N5OS
• 平均质量: 361.50488
• 单一同位素质量: 361.19363151
• SMILES: c1(nnn(c1)CC1CCN(Cc2nc3c(s2)CCCC3)CC1)C(O)C
• Canonical SMILES: CC(c1nnn(c1)CC1CCN(CC1)Cc1nc2c(s1)CCCC2)O
• InChI: InChI=1S/C18H27N5OS/c1-13(24)16-11-23(21-20-16)10-14-6-8-22(9-7-14)12-18-19-15-4-2-3-5-17(15)25-18/h11,13-14,24H,2-10,12H2,1H3
• InChIKey: NQSAJNJSESOFHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC传统名: 1-(1-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)ethanol
• 别名: 1-(1-{[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 13.818934
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1365076
• LogD (pH = 7.4): 1.8381406
• Log P: 2.305565
• 摩尔折射率: 110.5196 cm^3
• 极化性: 38.03242 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -1.79
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 5