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

• ChemBase编号: 631809
• 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)CCCn1nccc1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)CCCn1cccn1)C
• InChI: InChI=1S/C21H30N4O/c1-23(2)17-18-9-11-19(12-10-18)20-7-3-4-16-25(20)21(26)8-5-14-24-15-6-13-22-24/h6,9-13,15,20H,3-5,7-8,14,16-17H2,1-2H3
• InChIKey: UAJCXNZSJXOCPY-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-1-yl)butan-1-one
• IUPAC传统名: 1-(2-{4-[(dimethylamino)methyl]phenyl}piperidin-1-yl)-4-(pyrazol-1-yl)butan-1-one
• 别名: N,N-dimethyl-1-(4-{1-[4-(1H-pyrazol-1-yl)butanoyl]-2-piperidinyl}phenyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.53591764
• LogD (pH = 7.4): 1.094467
• Log P: 2.6211758
• 摩尔折射率: 117.0835 cm^3
• 极化性: 40.83493 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.53
• LOG S: -3.94
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7