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

• ChemBase编号: 78638
• 分子式: C26H35N3O4
• 平均质量: 453.5738
• 单一同位素质量: 453.26275662
• SMILES: n1(ccc2c1cccc2)CC(CN1CCC(NCC(COc2ccc(cc2)OC)O)CC1)O
• Canonical SMILES: COc1ccc(cc1)OCC(CNC1CCN(CC1)CC(Cn1ccc2c1cccc2)O)O
• InChI: InChI=1S/C26H35N3O4/c1-32-24-6-8-25(9-7-24)33-19-22(30)16-27-21-11-13-28(14-12-21)17-23(31)18-29-15-10-20-4-2-3-5-26(20)29/h2-10,15,21-23,27,30-31H,11-14,16-19H2,1H3
• InChIKey: PCHFZIUQJBKFIR-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01934969
• PubChem SID: 162043401
• PubChem CID: 2774080

理论计算性质

• Acid pKa: 13.924828
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.1629596
• LogD (pH = 7.4): -0.7472407
• Log P: 2.183795
• 摩尔折射率: 129.1571 cm^3
• 极化性: 52.069267 Å^3
• 极化表面积: 79.12 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true