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

• ChemBase编号: 430207
• 分子式: C24H40N2O5
• 平均质量: 436.5848
• 单一同位素质量: 436.29372239
• SMILES: c1(c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC)CN(CCC1CCOCC1)C
• Canonical SMILES: COc1ccc(c(c1)CN(CCC1CCOCC1)C)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C24H40N2O5/c1-25(10-5-19-8-13-30-14-9-19)16-20-15-23(29-2)3-4-24(20)31-18-22(28)17-26-11-6-21(27)7-12-26/h3-4,15,19,21-22,27-28H,5-14,16-18H2,1-2H3
• InChIKey: CCRIVFAWAFFTAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 10
• 质子受体: 7
• 质子供体: 2
• Log P: 1.15
• LOG S: -1.67
• 极化表面积: 74.63 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.045881
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.4942417
• LogD (pH = 7.4): -0.9756152
• Log P: 1.094071
• 摩尔折射率: 123.2045 cm^3
• 极化性: 48.353992 Å^3
• 极化表面积: 74.63 Å^2
• 可自由旋转的化学键: 11