1-[2-hydroxy-3-(2-methoxy-4-{[(1-phenylcyclopropyl)amino]methyl}phenoxy)propyl]piperidin-4-ol

• ChemBase编号: 764259
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: C1(CC1)(NCc1cc(c(OCC(CN2CCC(CC2)O)O)cc1)OC)c1ccccc1
• Canonical SMILES: COc1cc(CNC2(CC2)c2ccccc2)ccc1OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C25H34N2O4/c1-30-24-15-19(16-26-25(11-12-25)20-5-3-2-4-6-20)7-8-23(24)31-18-22(29)17-27-13-9-21(28)10-14-27/h2-8,15,21-22,26,28-29H,9-14,16-18H2,1H3
• InChIKey: PKBGLZXFUOVXDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045731
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.4777384
• LogD (pH = 7.4): -0.07852061
• Log P: 2.0364277
• 摩尔折射率: 121.6517 cm^3
• 极化性: 48.044903 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: 1.06
• LOG S: -2.95
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 9