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

• ChemBase编号: 566090
• 分子式: C23H39N3O2
• 平均质量: 389.57466
• 单一同位素质量: 389.3042275
• SMILES: N1(CC(COc2cc(CNC3CCCCCC3)ccc2)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CNC1CCCCCC1)O
• InChI: InChI=1S/C23H39N3O2/c1-2-25-12-14-26(15-13-25)18-22(27)19-28-23-11-7-8-20(16-23)17-24-21-9-5-3-4-6-10-21/h7-8,11,16,21-22,24,27H,2-6,9-10,12-15,17-19H2,1H3
• InChIKey: DOHDNOJEBZQTAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078964
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7574732
• LogD (pH = 7.4): -0.30793875
• Log P: 3.2099998
• 摩尔折射率: 116.1647 cm^3
• 极化性: 46.067387 Å^3
• 极化表面积: 47.97 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: 2
• Log P: 2.92
• LOG S: -1.96
• 极化表面积: 47.97 Å^2
• 可自由旋转的化学键: 8