1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 506485
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: N1(C(c2ccc(CN(C)C)cc2)CCCC1)C(=O)CCCc1c[nH]nc1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)CCCc1cn[nH]c1)C
• InChI: InChI=1S/C21H30N4O/c1-24(2)16-17-9-11-19(12-10-17)20-7-3-4-13-25(20)21(26)8-5-6-18-14-22-23-15-18/h9-12,14-15,20H,3-8,13,16H2,1-2H3,(H,22,23)
• InChIKey: ODVCVHWTHQGUHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: N,N-dimethyl-1-(4-{1-[4-(1H-pyrazol-4-yl)butanoyl]-2-piperidinyl}phenyl)methanamine

理论计算性质

JChem

• Acid pKa: 14.318202
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.13637283
• LogD (pH = 7.4): 1.4940192
• Log P: 3.020728
• 摩尔折射率: 106.8381 cm^3
• 极化性: 40.83365 Å^3
• 极化表面积: 52.23 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: 2.78
• LOG S: -4.16
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7