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

• ChemBase编号: 611376
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: n1c(sc2c1CCCC2)CN1CCN(c2c3c(occ3)ccn2)CC1
• Canonical SMILES: C1CCc2c(C1)sc(n2)CN1CCN(CC1)c1nccc2c1cco2
• InChI: InChI=1S/C19H22N4OS/c1-2-4-17-15(3-1)21-18(25-17)13-22-8-10-23(11-9-22)19-14-6-12-24-16(14)5-7-20-19/h5-7,12H,1-4,8-11,13H2
• InChIKey: YJPUKMSREBFVDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-{furo[3,2-c]pyridin-4-yl}piperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 2-[(4-{furo[3,2-c]pyridin-4-yl}piperazin-1-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: 4-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]furo[3,2-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.237949
• LogD (pH = 7.4): 3.3173497
• Log P: 3.3793597
• 摩尔折射率: 99.6789 cm^3
• 极化性: 38.795406 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.2
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3