1-[2-({[(5-phenyl-1H-pyrazol-3-yl)methyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 317363
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: c1([nH]nc(c1)CNCc1c(OCC(CN2CCCCC2)O)cccc1)c1ccccc1
• Canonical SMILES: OC(CN1CCCCC1)COc1ccccc1CNCc1n[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C25H32N4O2/c30-23(18-29-13-7-2-8-14-29)19-31-25-12-6-5-11-21(25)16-26-17-22-15-24(28-27-22)20-9-3-1-4-10-20/h1,3-6,9-12,15,23,26,30H,2,7-8,13-14,16-19H2,(H,27,28)
• InChIKey: KWDKYLRHVJNHMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[(5-phenyl-1H-pyrazol-3-yl)methyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-({[(5-phenyl-1H-pyrazol-3-yl)methyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-[2-({[(5-phenyl-1H-pyrazol-3-yl)methyl]amino}methyl)phenoxy]-3-(1-piperidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 11.521595
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.548343
• LogD (pH = 7.4): 1.6411228
• Log P: 3.2899547
• 摩尔折射率: 124.6843 cm^3
• 极化性: 49.746475 Å^3
• 极化表面积: 73.41 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: 5
• 质子供体: 3
• Log P: 3.26
• LOG S: -4.08
• 极化表面积: 73.41 Å^2
• 可自由旋转的化学键: 10