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

• ChemBase编号: 586654
• 分子式: C25H34N2O4
• 平均质量: 426.54846
• 单一同位素质量: 426.25185758
• SMILES: C1(CC1)(NCc1c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(c(c1)CNC1(CC1)c1ccccc1)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C25H34N2O4/c1-30-23-7-8-24(31-18-22(29)17-27-13-9-21(28)10-14-27)19(15-23)16-26-25(11-12-25)20-5-3-2-4-6-20/h2-8,15,21-22,26,28-29H,9-14,16-18H2,1H3
• InChIKey: BIRUAVNBOGNHHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.045881
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.1855562
• LogD (pH = 7.4): 0.32096344
• Log P: 2.0364277
• 摩尔折射率: 121.6517 cm^3
• 极化性: 48.042667 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: 1.41
• LOG S: -2.71
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 9