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

• ChemBase编号: 739281
• 分子式: C25H43N3O4
• 平均质量: 449.62662
• 单一同位素质量: 449.32535687
• SMILES: N1(Cc2cc(c(OCC(CN(C3CCCCC3)C)O)cc2)OC)CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)Cc1ccc(c(c1)OC)OCC(CN(C1CCCCC1)C)O
• InChI: InChI=1S/C25H43N3O4/c1-26(22-7-5-4-6-8-22)19-23(29)20-32-24-10-9-21(17-25(24)31-3)18-28-13-11-27(12-14-28)15-16-30-2/h9-10,17,22-23,29H,4-8,11-16,18-20H2,1-3H3
• InChIKey: DBJCTWKIVYVCBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[cyclohexyl(methyl)amino]-3-(2-methoxy-4-{[4-(2-methoxyethyl)piperazin-1-yl]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-[cyclohexyl(methyl)amino]-3-(2-methoxy-4-{[4-(2-methoxyethyl)piperazin-1-yl]methyl}phenoxy)propan-2-ol
• 别名: 1-[cyclohexyl(methyl)amino]-3-(2-methoxy-4-{[4-(2-methoxyethyl)-1-piperazinyl]methyl}phenoxy)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079429
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.3486876
• LogD (pH = 7.4): -0.48309967
• Log P: 2.5870242
• 摩尔折射率: 129.6165 cm^3
• 极化性: 51.102066 Å^3
• 极化表面积: 57.64 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.46
• LOG S: -1.1
• 极化表面积: 57.64 Å^2
• 可自由旋转的化学键: 10