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

• ChemBase编号: 413176
• 分子式: C23H32N4S
• 平均质量: 396.59198
• 单一同位素质量: 396.23476804
• SMILES: n1c(sc2c1CCCC2)CN1CC(N2CCN(CC2)c2ccccc2)CCC1
• Canonical SMILES: c1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C23H32N4S/c1-2-7-19(8-3-1)26-13-15-27(16-14-26)20-9-6-12-25(17-20)18-23-24-21-10-4-5-11-22(21)28-23/h1-3,7-8,20H,4-6,9-18H2
• InChIKey: PPZRIXJCXZINOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 2-{[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methyl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: 2-{[3-(4-phenyl-1-piperazinyl)-1-piperidinyl]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): 1.5927383
• LogD (pH = 7.4): 3.3971071
• Log P: 4.32766
• 摩尔折射率: 117.9115 cm^3
• 极化性: 45.327095 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.83
• LOG S: -3.7
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 4