3-(4-chloro-1H-pyrazol-1-yl)-1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}propan-1-one

• ChemBase编号: 449497
• 分子式: C14H23ClN4O2
• 平均质量: 314.81102
• 单一同位素质量: 314.15095368
• SMILES: N1(C(=O)CCn2ncc(c2)Cl)CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)CCn1ncc(c1)Cl)C
• InChI: InChI=1S/C14H23ClN4O2/c1-17(2)10-14(21)5-3-6-18(11-14)13(20)4-7-19-9-12(15)8-16-19/h8-9,21H,3-7,10-11H2,1-2H3
• InChIKey: ZDKBNUHVUSAQBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-1H-pyrazol-1-yl)-1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(4-chloropyrazol-1-yl)-1-{3-[(dimethylamino)methyl]-3-hydroxypiperidin-1-yl}propan-1-one
• 别名: 1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-3-[(dimethylamino)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.023284
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1186223
• LogD (pH = 7.4): -1.5216266
• Log P: 0.078431875
• 摩尔折射率: 93.578 cm^3
• 极化性: 31.969036 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.45
• LOG S: -1.88
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5