1-[2-hydroxy-3-(4-methoxy-2-{[methyl(1H-pyrazol-5-ylmethyl)amino]methyl}phenoxy)propyl]piperidin-4-ol

• ChemBase编号: 819681
• 分子式: C21H32N4O4
• 平均质量: 404.50318
• 单一同位素质量: 404.24235552
• SMILES: c1(c(OCC(CN2CCC(CC2)O)O)ccc(c1)OC)CN(Cc1[nH]ncc1)C
• Canonical SMILES: COc1ccc(c(c1)CN(Cc1ccn[nH]1)C)OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C21H32N4O4/c1-24(13-17-5-8-22-23-17)12-16-11-20(28-2)3-4-21(16)29-15-19(27)14-25-9-6-18(26)7-10-25/h3-5,8,11,18-19,26-27H,6-7,9-10,12-15H2,1-2H3,(H,22,23)
• InChIKey: XHDQFBFAAPPBEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-hydroxy-3-(4-methoxy-2-{[methyl(1H-pyrazol-5-ylmethyl)amino]methyl}phenoxy)propyl]piperidin-4-ol
• IUPAC传统名: 1-[2-hydroxy-3-(4-methoxy-2-{[methyl(2H-pyrazol-3-ylmethyl)amino]methyl}phenoxy)propyl]piperidin-4-ol
• 别名: 1-[2-hydroxy-3-(4-methoxy-2-{[methyl(1H-pyrazol-5-ylmethyl)amino]methyl}phenoxy)propyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 12.961064
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -3.5050325
• LogD (pH = 7.4): -0.71550494
• Log P: 0.25432745
• 摩尔折射率: 113.4105 cm^3
• 极化性: 43.74697 Å^3
• 极化表面积: 94.08 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: 7
• 质子供体: 3
• Log P: 0.24
• LOG S: -1.05
• 极化表面积: 94.08 Å^2
• 可自由旋转的化学键: 9