2-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase编号: 675278
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: n1c(sc2c1CCCC2)CN1CCC(CC1)OCc1cnccc1
• Canonical SMILES: c1ccc(cn1)COC1CCN(CC1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C19H25N3OS/c1-2-6-18-17(5-1)21-19(24-18)13-22-10-7-16(8-11-22)23-14-15-4-3-9-20-12-15/h3-4,9,12,16H,1-2,5-8,10-11,13-14H2
• InChIKey: HNHZYTRWRHRQTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 2-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: 2-{[4-(pyridin-3-ylmethoxy)piperidin-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5180554
• LogD (pH = 7.4): 2.2127051
• Log P: 2.573198
• 摩尔折射率: 97.0638 cm^3
• 极化性: 37.645535 Å^3
• 极化表面积: 38.25 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: 4
• 质子供体: 0
• Log P: 3.77
• LOG S: -2.62
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 5