1-{3-[4-({[(2,5-difluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol

• ChemBase编号: 786496
• 分子式: C23H30F2N2O4
• 平均质量: 436.4921064
• 单一同位素质量: 436.21736389
• SMILES: c1(c(ccc(c1)F)F)CNCc1cc(c(OCC(CN2CCC(CC2)O)O)cc1)OC
• Canonical SMILES: COc1cc(CNCc2cc(F)ccc2F)ccc1OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C23H30F2N2O4/c1-30-23-10-16(12-26-13-17-11-18(24)3-4-21(17)25)2-5-22(23)31-15-20(29)14-27-8-6-19(28)7-9-27/h2-5,10-11,19-20,26,28-29H,6-9,12-15H2,1H3
• InChIKey: BLUHHFLJHNCXQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-({[(2,5-difluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol
• IUPAC传统名: 1-{3-[4-({[(2,5-difluorophenyl)methyl]amino}methyl)-2-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol
• 别名: 1-[3-(4-{[(2,5-difluorobenzyl)amino]methyl}-2-methoxyphenoxy)-2-hydroxypropyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.045729
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.0571198
• LogD (pH = 7.4): 0.4424806
• Log P: 1.9324983
• 摩尔折射率: 114.9837 cm^3
• 极化性: 44.453766 Å^3
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.0
• LOG S: -3.04
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 9