1-[2-hydroxy-3-(4-methoxy-2-{[4-(2-methoxyethyl)piperazin-1-yl]methyl}phenoxy)propyl]piperidin-4-ol

• ChemBase编号: 384456
• 分子式: C23H39N3O5
• 平均质量: 437.57286
• 单一同位素质量: 437.28897136
• SMILES: c1(CN2CCN(CC2)CCOC)c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC
• Canonical SMILES: COCCN1CCN(CC1)Cc1cc(OC)ccc1OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C23H39N3O5/c1-29-14-13-24-9-11-26(12-10-24)16-19-15-22(30-2)3-4-23(19)31-18-21(28)17-25-7-5-20(27)6-8-25/h3-4,15,20-21,27-28H,5-14,16-18H2,1-2H3
• InChIKey: KPGBCPSMINOYEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-hydroxy-3-(4-methoxy-2-{[4-(2-methoxyethyl)piperazin-1-yl]methyl}phenoxy)propyl]piperidin-4-ol
• IUPAC传统名: 1-[2-hydroxy-3-(4-methoxy-2-{[4-(2-methoxyethyl)piperazin-1-yl]methyl}phenoxy)propyl]piperidin-4-ol
• 别名: 1-[2-hydroxy-3-(4-methoxy-2-{[4-(2-methoxyethyl)-1-piperazinyl]methyl}phenoxy)propyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.04588
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -4.9579268
• LogD (pH = 7.4): -1.4340724
• Log P: 0.105813295
• 摩尔折射率: 122.3266 cm^3
• 极化性: 48.04258 Å^3
• 极化表面积: 77.87 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: 8
• 质子供体: 2
• Log P: 0.89
• LOG S: 0.39
• 极化表面积: 77.87 Å^2
• 可自由旋转的化学键: 9