1-(4-{[(adamantan-2-ylmethyl)amino]methyl}phenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol

• ChemBase编号: 827626
• 分子式: C26H41N3O2
• 平均质量: 427.62264
• 单一同位素质量: 427.31987757
• SMILES: C12C(C3CC(C1)CC(C2)C3)CNCc1ccc(OCC(CN2CCN(CC2)C)O)cc1
• Canonical SMILES: OC(CN1CCN(CC1)C)COc1ccc(cc1)CNCC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C26H41N3O2/c1-28-6-8-29(9-7-28)17-24(30)18-31-25-4-2-19(3-5-25)15-27-16-26-22-11-20-10-21(13-22)14-23(26)12-20/h2-5,20-24,26-27,30H,6-18H2,1H3
• InChIKey: VWOJONJYXGATPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[(adamantan-2-ylmethyl)amino]methyl}phenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• IUPAC传统名: 1-(4-{[(adamantan-2-ylmethyl)amino]methyl}phenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
• 别名: 1-(4-{[(2-adamantylmethyl)amino]methyl}phenoxy)-3-(4-methyl-1-piperazinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078969
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.877256
• LogD (pH = 7.4): -0.46283305
• Log P: 2.9442604
• 摩尔折射率: 126.1359 cm^3
• 极化性: 50.132298 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: 3.08
• LOG S: -2.4
• 极化表面积: 47.97 Å^2
• 可自由旋转的化学键: 9