1-{3-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenoxy}-3-(4-ethylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 744483
• 分子式: C22H37N3O2
• 平均质量: 375.54808
• 单一同位素质量: 375.28857744
• SMILES: N1(C(CCC1)(C)C)Cc1cc(OCC(CN2CCN(CC2)CC)O)ccc1
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CN1CCCC1(C)C)O
• InChI: InChI=1S/C22H37N3O2/c1-4-23-11-13-24(14-12-23)17-20(26)18-27-21-8-5-7-19(15-21)16-25-10-6-9-22(25,2)3/h5,7-8,15,20,26H,4,6,9-14,16-18H2,1-3H3
• InChIKey: XSCAVYHDARWPDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenoxy}-3-(4-ethylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-{3-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenoxy}-3-(4-ethylpiperazin-1-yl)propan-2-ol
• 别名: 1-{3-[(2,2-dimethylpyrrolidin-1-yl)methyl]phenoxy}-3-(4-ethylpiperazin-1-yl)propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.078937
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6816878
• LogD (pH = 7.4): -0.6318817
• Log P: 2.4521575
• 摩尔折射率: 112.4422 cm^3
• 极化性: 44.22258 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.69
• LOG S: -3.23
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8