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

• ChemBase编号: 446225
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: n1(nc(cc1C)C)CCN(Cc1ccc(OCC(CN2CCCCC2)O)cc1)C
• Canonical SMILES: OC(CN1CCCCC1)COc1ccc(cc1)CN(CCn1nc(cc1C)C)C
• InChI: InChI=1S/C23H36N4O2/c1-19-15-20(2)27(24-19)14-13-25(3)16-21-7-9-23(10-8-21)29-18-22(28)17-26-11-5-4-6-12-26/h7-10,15,22,28H,4-6,11-14,16-18H2,1-3H3
• InChIKey: UYANZOVNALOUAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079129
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3311417
• LogD (pH = 7.4): 0.102655955
• Log P: 2.5561595
• 摩尔折射率: 129.9211 cm^3
• 极化性: 45.892757 Å^3
• 极化表面积: 53.76 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: 1
• Log P: 3.32
• LOG S: -3.35
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 10