3-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]phenol

• ChemBase编号: 790748
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: n1c(sc2c1CCCC2)CN1CCN(c2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)N1CCN(CC1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C18H23N3OS/c22-15-5-3-4-14(12-15)21-10-8-20(9-11-21)13-18-19-16-6-1-2-7-17(16)23-18/h3-5,12,22H,1-2,6-11,13H2
• InChIKey: CWBRPMTXTXTCMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]phenol
• IUPAC传统名: 3-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]phenol
• 别名: 3-[4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.769453
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3139987
• LogD (pH = 7.4): 3.4588008
• Log P: 3.5398858
• 摩尔折射率: 94.6621 cm^3
• 极化性: 35.918762 Å^3
• 极化表面积: 39.6 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: 3
• 质子供体: 1
• Log P: 3.96
• LOG S: -3.98
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 3