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

• ChemBase编号: 718424
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: N1(C(CCC1)(C)C)Cc1ccc(OCC(CN2CCN(CC2)C)O)cc1
• Canonical SMILES: OC(CN1CCN(CC1)C)COc1ccc(cc1)CN1CCCC1(C)C
• InChI: InChI=1S/C21H35N3O2/c1-21(2)9-4-10-24(21)15-18-5-7-20(8-6-18)26-17-19(25)16-23-13-11-22(3)12-14-23/h5-8,19,25H,4,9-17H2,1-3H3
• InChIKey: SHKAVZIXSLSBRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078939
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9123573
• LogD (pH = 7.4): -0.936373
• Log P: 2.0953496
• 摩尔折射率: 107.6936 cm^3
• 极化性: 42.37796 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: 2.16
• LOG S: -2.67
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7