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

• ChemBase编号: 434878
• 分子式: C26H45N3O3
• 平均质量: 447.6538
• 单一同位素质量: 447.34609232
• SMILES: N(CC(COc1c(cc(cc1)CNCCC1CCN(CC1)C)OC)O)(C1CCCCC1)C
• Canonical SMILES: COc1cc(CNCCC2CCN(CC2)C)ccc1OCC(CN(C1CCCCC1)C)O
• InChI: InChI=1S/C26H45N3O3/c1-28-15-12-21(13-16-28)11-14-27-18-22-9-10-25(26(17-22)31-3)32-20-24(30)19-29(2)23-7-5-4-6-8-23/h9-10,17,21,23-24,27,30H,4-8,11-16,18-20H2,1-3H3
• InChIKey: SCWQIZADCVDEJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079455
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -6.717828
• LogD (pH = 7.4): -3.3030865
• Log P: 3.257854
• 摩尔折射率: 132.1753 cm^3
• 极化性: 52.260796 Å^3
• 极化表面积: 57.2 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: 6
• 质子供体: 2
• Log P: 3.51
• LOG S: -2.72
• 极化表面积: 57.2 Å^2
• 可自由旋转的化学键: 11