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

• ChemBase编号: 603648
• 分子式: C20H37N5O
• 平均质量: 363.54068
• 单一同位素质量: 363.29981083
• SMILES: c1(c(nn(c1)C)C)CN1CC(N(CC1)C1CCN(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cn(nc1C)C
• InChI: InChI=1S/C20H37N5O/c1-16(2)24-8-5-19(6-9-24)25-11-10-23(15-20(25)7-12-26)14-18-13-22(4)21-17(18)3/h13,16,19-20,26H,5-12,14-15H2,1-4H3
• InChIKey: KQMOJGVOLLEITL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1,3-dimethylpyrazol-4-yl)methyl]-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[4-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.969744
• LogD (pH = 7.4): -2.0241144
• Log P: 0.5508063
• 摩尔折射率: 119.5921 cm^3
• 极化性: 42.022617 Å^3
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.23
• LOG S: -0.81
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 5