1-[4-({[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 523544
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: n1n(c(cc1CNCc1ccc(OCC(CN2CCCCC2)O)cc1)C)C
• Canonical SMILES: OC(CN1CCCCC1)COc1ccc(cc1)CNCc1nn(c(c1)C)C
• InChI: InChI=1S/C21H32N4O2/c1-17-12-19(23-24(17)2)14-22-13-18-6-8-21(9-7-18)27-16-20(26)15-25-10-4-3-5-11-25/h6-9,12,20,22,26H,3-5,10-11,13-16H2,1-2H3
• InChIKey: BFXIDJLNIQNINO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[4-({[(1,5-dimethylpyrazol-3-yl)methyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-[4-({[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]amino}methyl)phenoxy]-3-(1-piperidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079128
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2151644
• LogD (pH = 7.4): 0.14010477
• Log P: 2.0459654
• 摩尔折射率: 120.0363 cm^3
• 极化性: 42.28462 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.45
• LOG S: -3.33
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 9