1-[2-methoxy-5-({methyl[2-(oxan-4-yl)ethyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 749617
• 分子式: C24H40N2O4
• 平均质量: 420.5854
• 单一同位素质量: 420.29880777
• SMILES: c1(OCC(CN2CCCCC2)O)c(ccc(c1)CN(CCC1CCOCC1)C)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CN(CCC1CCOCC1)C
• InChI: InChI=1S/C24H40N2O4/c1-25(13-8-20-9-14-29-15-10-20)17-21-6-7-23(28-2)24(16-21)30-19-22(27)18-26-11-4-3-5-12-26/h6-7,16,20,22,27H,3-5,8-15,17-19H2,1-2H3
• InChIKey: PIHJJVKQLMVJMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methoxy-5-({methyl[2-(oxan-4-yl)ethyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-methoxy-5-({methyl[2-(oxan-4-yl)ethyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-[2-methoxy-5-({methyl[2-(tetrahydro-2H-pyran-4-yl)ethyl]amino}methyl)phenoxy]-3-(1-piperidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.0789385
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6797304
• LogD (pH = 7.4): -0.46874887
• Log P: 2.6263776
• 摩尔折射率: 121.6222 cm^3
• 极化性: 47.73317 Å^3
• 极化表面积: 54.4 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: 2.89
• LOG S: -2.29
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 10