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

• ChemBase编号: 472228
• 分子式: C23H30F2N2O4
• 平均质量: 436.4921064
• 单一同位素质量: 436.21736389
• SMILES: N1(CC(COc2c(cc(cc2)CNCc2cc(c(cc2)F)F)OC)O)CCC(CC1)O
• Canonical SMILES: COc1cc(CNCc2ccc(c(c2)F)F)ccc1OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C23H30F2N2O4/c1-30-23-11-17(13-26-12-16-2-4-20(24)21(25)10-16)3-5-22(23)31-15-19(29)14-27-8-6-18(28)7-9-27/h2-5,10-11,18-19,26,28-29H,6-9,12-15H2,1H3
• InChIKey: QBLHZQXTHHVEDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.04573
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.467249
• LogD (pH = 7.4): -0.00790951
• Log P: 1.9324983
• 摩尔折射率: 114.9837 cm^3
• 极化性: 44.451393 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: 0.93
• LOG S: -3.1
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 9