2-(1-benzyl-4-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperazin-2-yl)ethan-1-ol

• ChemBase编号: 409502
• 分子式: C26H37N3O2
• 平均质量: 423.59088
• 单一同位素质量: 423.28857744
• SMILES: N1(C(CN(Cc2cc(CN3CCCC3)c(cc2)OC)CC1)CCO)Cc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)Cc1ccc(c(c1)CN1CCCC1)OC
• InChI: InChI=1S/C26H37N3O2/c1-31-26-10-9-23(17-24(26)20-27-12-5-6-13-27)18-28-14-15-29(25(21-28)11-16-30)19-22-7-3-2-4-8-22/h2-4,7-10,17,25,30H,5-6,11-16,18-21H2,1H3
• InChIKey: CPYAYUDLTGNNJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzyl-4-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-benzyl-4-{[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl}piperazin-2-yl)ethanol
• 别名: 2-{1-benzyl-4-[4-methoxy-3-(1-pyrrolidinylmethyl)benzyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6021614
• LogD (pH = 7.4): 0.8813566
• Log P: 3.1053832
• 摩尔折射率: 128.6382 cm^3
• 极化性: 50.146706 Å^3
• 极化表面积: 39.18 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: 5
• 质子供体: 1
• Log P: 4.16
• LOG S: -0.98
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8