1-[3-(2-methylphenoxymethyl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 546411
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CC(COc2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)COc1ccccc1C)CCCc1c[nH]nc1
• InChI: InChI=1S/C20H27N3O2/c1-16-6-2-3-9-19(16)25-15-18-8-5-11-23(14-18)20(24)10-4-7-17-12-21-22-13-17/h2-3,6,9,12-13,18H,4-5,7-8,10-11,14-15H2,1H3,(H,21,22)
• InChIKey: MRKSWHPUTATOEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methylphenoxymethyl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-[3-(2-methylphenoxymethyl)piperidin-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: 3-[(2-methylphenoxy)methyl]-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.3182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.112371
• LogD (pH = 7.4): 3.112513
• Log P: 3.112515
• 摩尔折射率: 99.6152 cm^3
• 极化性: 38.065876 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -4.63
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7