2-{4-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 545814
• 分子式: C23H37N5O
• 平均质量: 399.57278
• 单一同位素质量: 399.29981083
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(N(CC1)C1CCN(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C23H37N5O/c1-18(2)27-11-8-19(9-12-27)28-14-13-26(16-20(28)10-15-29)17-23-24-21-6-4-5-7-22(21)25(23)3/h4-7,18-20,29H,8-17H2,1-3H3
• InChIKey: JXEUCECBRHTQIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-[1-(1-isopropylpiperidin-4-yl)-4-[(1-methyl-1,3-benzodiazol-2-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(1-isopropyl-4-piperidinyl)-4-[(1-methyl-1H-benzimidazol-2-yl)methyl]-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): -3.3288217
• LogD (pH = 7.4): -0.6936661
• Log P: 1.5746768
• 摩尔折射率: 119.2314 cm^3
• 极化性: 47.807877 Å^3
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.33
• LOG S: -1.46
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 5