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

• ChemBase编号: 826190
• 分子式: C22H37N3O2
• 平均质量: 375.54808
• 单一同位素质量: 375.28857744
• SMILES: N1(CC(COc2ccc(CN3CCC(CC3)(C)C)cc2)O)CCN(CC1)C
• Canonical SMILES: OC(CN1CCN(CC1)C)COc1ccc(cc1)CN1CCC(CC1)(C)C
• InChI: InChI=1S/C22H37N3O2/c1-22(2)8-10-24(11-9-22)16-19-4-6-21(7-5-19)27-18-20(26)17-25-14-12-23(3)13-15-25/h4-7,20,26H,8-18H2,1-3H3
• InChIKey: MACMCPYQHFXVQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.459288
• LogD (pH = 7.4): -0.19811629
• Log P: 2.429833
• 摩尔折射率: 112.2613 cm^3
• 极化性: 44.22255 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: 2.73
• LOG S: -3.26
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7