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

• ChemBase编号: 322054
• 分子式: C26H45N3O3
• 平均质量: 447.6538
• 单一同位素质量: 447.34609232
• SMILES: N(CC(COc1c(cc(CN(CC2CCN(CC2)C)C)cc1)OC)O)(C1CCCCC1)C
• Canonical SMILES: COc1cc(ccc1OCC(CN(C1CCCCC1)C)O)CN(CC1CCN(CC1)C)C
• InChI: InChI=1S/C26H45N3O3/c1-27-14-12-21(13-15-27)17-28(2)18-22-10-11-25(26(16-22)31-4)32-20-24(30)19-29(3)23-8-6-5-7-9-23/h10-11,16,21,23-24,30H,5-9,12-15,17-20H2,1-4H3
• InChIKey: LGFGXDMSBFWKKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079444
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -6.8146806
• LogD (pH = 7.4): -2.9035335
• Log P: 3.274287
• 摩尔折射率: 132.792 cm^3
• 极化性: 52.260765 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.45
• LOG S: -2.07
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 10