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

• ChemBase编号: 460461
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: n1nc(cn1CC1CN(Cc2nc3c(s2)cccc3)CCC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCCN(C1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C18H23N5OS/c24-9-7-15-12-23(21-20-15)11-14-4-3-8-22(10-14)13-18-19-16-5-1-2-6-17(16)25-18/h1-2,5-6,12,14,24H,3-4,7-11,13H2
• InChIKey: XVBKEADKZYOTGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.524849
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.38766095
• LogD (pH = 7.4): 1.3712012
• Log P: 2.038194
• 摩尔折射率: 109.4921 cm^3
• 极化性: 38.980007 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -1.71
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6