1-[2-hydroxy-3-(4-{[(1H-indol-4-ylmethyl)amino]methyl}-2-methoxyphenoxy)propyl]piperidin-4-ol

• ChemBase编号: 430726
• 分子式: C25H33N3O4
• 平均质量: 439.54722
• 单一同位素质量: 439.24710655
• SMILES: N1(CC(COc2c(cc(cc2)CNCc2c3c([nH]cc3)ccc2)OC)O)CCC(CC1)O
• Canonical SMILES: COc1cc(CNCc2cccc3c2cc[nH]3)ccc1OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C25H33N3O4/c1-31-25-13-18(14-26-15-19-3-2-4-23-22(19)7-10-27-23)5-6-24(25)32-17-21(30)16-28-11-8-20(29)9-12-28/h2-7,10,13,20-21,26-27,29-30H,8-9,11-12,14-17H2,1H3
• InChIKey: QOHSJNOHHPFWHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-hydroxy-3-(4-{[(1H-indol-4-ylmethyl)amino]methyl}-2-methoxyphenoxy)propyl]piperidin-4-ol
• IUPAC传统名: 1-[2-hydroxy-3-(4-{[(1H-indol-4-ylmethyl)amino]methyl}-2-methoxyphenoxy)propyl]piperidin-4-ol
• 别名: 1-[2-hydroxy-3-(4-{[(1H-indol-4-ylmethyl)amino]methyl}-2-methoxyphenoxy)propyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.04354
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -3.9669697
• LogD (pH = 7.4): -0.815592
• Log P: 1.7458564
• 摩尔折射率: 125.6374 cm^3
• 极化性: 50.30123 Å^3
• 极化表面积: 89.98 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: 4
• Log P: 0.71
• LOG S: -2.88
• 极化表面积: 89.98 Å^2
• 可自由旋转的化学键: 9