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

• ChemBase编号: 442200
• 分子式: C24H41N3O2
• 平均质量: 403.60124
• 单一同位素质量: 403.31987757
• SMILES: N1(C(CN(Cc2c(c(c(cc2)OC)C)C)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C24H41N3O2/c1-18(2)26-11-8-22(9-12-26)27-14-13-25(17-23(27)10-15-28)16-21-6-7-24(29-5)20(4)19(21)3/h6-7,18,22-23,28H,8-17H2,1-5H3
• InChIKey: WPXQQEWVAWNXRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-methoxy-2,3-dimethylphenyl)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-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[1-(1-isopropyl-4-piperidinyl)-4-(4-methoxy-2,3-dimethylbenzyl)-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): -3.1362736
• LogD (pH = 7.4): -0.122346744
• Log P: 2.8607476
• 摩尔折射率: 122.6428 cm^3
• 极化性: 47.755943 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.45
• LOG S: -1.58
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 5