1-[2-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 497065
• 分子式: C24H36N4O2S
• 平均质量: 444.63324
• 单一同位素质量: 444.25589741
• SMILES: n1c(csc1C)CN1CCN(Cc2c(OCC(CN3CCCCC3)O)cccc2)CC1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccccc1CN1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C24H36N4O2S/c1-20-25-22(19-31-20)16-28-13-11-27(12-14-28)15-21-7-3-4-8-24(21)30-18-23(29)17-26-9-5-2-6-10-26/h3-4,7-8,19,23,29H,2,5-6,9-18H2,1H3
• InChIKey: FTAINSZJEXFFJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-[2-({4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-piperazinyl}methyl)phenoxy]-3-(1-piperidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079105
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.382922
• LogD (pH = 7.4): 0.7954767
• Log P: 2.4305692
• 摩尔折射率: 126.9771 cm^3
• 极化性: 49.64951 Å^3
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.41
• LOG S: -1.7
• 极化表面积: 52.07 Å^2
• 可自由旋转的化学键: 9