3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}propan-1-one

• ChemBase编号: 729687
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: c1(c(nn(c1C)CCC(=O)N1CC(CN(C)C)(O)CCC1)C)C(=O)C
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)CCn1nc(c(c1C)C(=O)C)C)C
• InChI: InChI=1S/C18H30N4O3/c1-13-17(15(3)23)14(2)22(19-13)10-7-16(24)21-9-6-8-18(25,12-21)11-20(4)5/h25H,6-12H2,1-5H3
• InChIKey: RWHLZWDVBQNYRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}propan-1-one
• 别名: 1-[1-(3-{3-[(dimethylamino)methyl]-3-hydroxy-1-piperidinyl}-3-oxopropyl)-3,5-dimethyl-1H-pyrazol-4-yl]ethanone

理论计算性质

JChem

• Acid pKa: 14.002228
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8347025
• LogD (pH = 7.4): -2.2371001
• Log P: -0.6370338
• 摩尔折射率: 108.9172 cm^3
• 极化性: 37.309273 Å^3
• 极化表面积: 78.67 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: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.31
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 6