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

• ChemBase编号: 704182
• 分子式: C21H35N3OS
• 平均质量: 377.5871
• 单一同位素质量: 377.25008376
• SMILES: n1c(sc2c1CCCC2)CN1CC(N(CC2CCCCC2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC1CCCCC1)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C21H35N3OS/c25-13-10-18-15-23(11-12-24(18)14-17-6-2-1-3-7-17)16-21-22-19-8-4-5-9-20(19)26-21/h17-18,25H,1-16H2
• InChIKey: ZOAZCFNGJXUBOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 3.496239
• 摩尔折射率: 108.7556 cm^3
• 极化性: 42.57058 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.921761
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3497786
• LogD (pH = 7.4): 1.9882396

Provided by Chembridge

• Log P: 4.56
• LOG S: -3.05
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1