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

• ChemBase编号: 559047
• 分子式: C25H43N3O4
• 平均质量: 449.62662
• 单一同位素质量: 449.32535687
• SMILES: N(CC(COc1c(cc(cc1)CNCCCN1CCOCC1)OC)O)(C1CCCCC1)C
• Canonical SMILES: COc1cc(CNCCCN2CCOCC2)ccc1OCC(CN(C1CCCCC1)C)O
• InChI: InChI=1S/C25H43N3O4/c1-27(22-7-4-3-5-8-22)19-23(29)20-32-24-10-9-21(17-25(24)30-2)18-26-11-6-12-28-13-15-31-16-14-28/h9-10,17,22-23,26,29H,3-8,11-16,18-20H2,1-2H3
• InChIKey: ZGPRANIPTWEGOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079443
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.0589085
• LogD (pH = 7.4): -2.2855735
• Log P: 2.263936
• 摩尔折射率: 129.1872 cm^3
• 极化性: 51.102097 Å^3
• 极化表面积: 66.43 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.06
• LOG S: -1.52
• 极化表面积: 66.43 Å^2
• 可自由旋转的化学键: 12