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

• ChemBase编号: 824732
• 分子式: C20H34N4OS
• 平均质量: 378.57516
• 单一同位素质量: 378.24533273
• SMILES: n1c(sc2c1CCCC2)CN1CC(N(CC1)C1CCN(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1nc2c(s1)CCCC2
• InChI: InChI=1S/C20H34N4OS/c1-22-9-6-16(7-10-22)24-12-11-23(14-17(24)8-13-25)15-20-21-18-4-2-3-5-19(18)26-20/h16-17,25H,2-15H2,1H3
• InChIKey: HDAOSDOPYXBUKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3035247
• LogD (pH = 7.4): -0.39358625
• Log P: 1.4087619
• 摩尔折射率: 108.4617 cm^3
• 极化性: 42.256584 Å^3
• 极化表面积: 42.84 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: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -1.18
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5