1-{4-[(4-tert-butylpiperidin-1-yl)methyl]phenoxy}-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 794198
• 分子式: C24H41N3O2
• 平均质量: 403.60124
• 单一同位素质量: 403.31987757
• SMILES: N1(Cc2ccc(OCC(CN3CCN(CC3)C)O)cc2)CCC(C(C)(C)C)CC1
• Canonical SMILES: OC(CN1CCN(CC1)C)COc1ccc(cc1)CN1CCC(CC1)C(C)(C)C
• InChI: InChI=1S/C24H41N3O2/c1-24(2,3)21-9-11-26(12-10-21)17-20-5-7-23(8-6-20)29-19-22(28)18-27-15-13-25(4)14-16-27/h5-8,21-22,28H,9-19H2,1-4H3
• InChIKey: DWFJADBHJBRDTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078929
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.671753
• LogD (pH = 7.4): 0.66159594
• Log P: 3.1614206
• 摩尔折射率: 121.4109 cm^3
• 极化性: 47.91226 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: 3.41
• LOG S: -4.05
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8