1-[cyclohexyl(methyl)amino]-3-(3-{[4-(prop-2-en-1-yl)piperazin-1-yl]methyl}phenoxy)propan-2-ol

• ChemBase编号: 344124
• 分子式: C24H39N3O2
• 平均质量: 401.58536
• 单一同位素质量: 401.3042275
• SMILES: N1(Cc2cc(OCC(CN(C3CCCCC3)C)O)ccc2)CCN(CC1)CC=C
• Canonical SMILES: C=CCN1CCN(CC1)Cc1cccc(c1)OCC(CN(C1CCCCC1)C)O
• InChI: InChI=1S/C24H39N3O2/c1-3-12-26-13-15-27(16-14-26)18-21-8-7-11-24(17-21)29-20-23(28)19-25(2)22-9-5-4-6-10-22/h3,7-8,11,17,22-23,28H,1,4-6,9-10,12-16,18-20H2,2H3
• InChIKey: GASJKIMCPQOQPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclohexyl(methyl)amino]-3-(3-{[4-(prop-2-en-1-yl)piperazin-1-yl]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-[cyclohexyl(methyl)amino]-3-(3-{[4-(prop-2-en-1-yl)piperazin-1-yl]methyl}phenoxy)propan-2-ol
• 别名: 1-{3-[(4-allylpiperazin-1-yl)methyl]phenoxy}-3-[cyclohexyl(methyl)amino]propan-2-ol

理论计算性质

JChem

• Acid pKa: 14.07961
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4363408
• LogD (pH = 7.4): 0.43147352
• Log P: 3.5229208
• 摩尔折射率: 121.2725 cm^3
• 极化性: 47.675156 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.68
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 10