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

• ChemBase编号: 672992
• 分子式: C24H34N4OS
• 平均质量: 426.61796
• 单一同位素质量: 426.24533273
• SMILES: n1c(sc2c1CCCC2)CN1CC(N2CCN(c3ccc(cc3)OC)CC2)CCC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C24H34N4OS/c1-29-21-10-8-19(9-11-21)27-13-15-28(16-14-27)20-5-4-12-26(17-20)18-24-25-22-6-2-3-7-23(22)30-24/h8-11,20H,2-7,12-18H2,1H3
• InChIKey: CFLQBDXNIUFCFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4711155
• LogD (pH = 7.4): 3.2772484
• Log P: 4.169989
• 摩尔折射率: 124.3747 cm^3
• 极化性: 47.837036 Å^3
• 极化表面积: 31.84 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: 3.7
• LOG S: -3.47
• 极化表面积: 31.84 Å^2
• 可自由旋转的化学键: 4