dimethyl({4-[1-(3-methyl-1H-pyrazole-5-carbonyl)piperidin-2-yl]phenyl}methyl)amine

• ChemBase编号: 482242
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(C(=O)N2C(c3ccc(CN(C)C)cc3)CCCC2)[nH]nc(c1)C
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)c1[nH]nc(c1)C)C
• InChI: InChI=1S/C19H26N4O/c1-14-12-17(21-20-14)19(24)23-11-5-4-6-18(23)16-9-7-15(8-10-16)13-22(2)3/h7-10,12,18H,4-6,11,13H2,1-3H3,(H,20,21)
• InChIKey: QTFFVCQWQKXTGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-[1-(3-methyl-1H-pyrazole-5-carbonyl)piperidin-2-yl]phenyl}methyl)amine
• IUPAC传统名: dimethyl({4-[1-(5-methyl-2H-pyrazole-3-carbonyl)piperidin-2-yl]phenyl}methyl)amine
• 别名: N,N-dimethyl-1-(4-{1-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-2-piperidinyl}phenyl)methanamine

理论计算性质

JChem

• Acid pKa: 9.887982
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9540542
• LogD (pH = 7.4): 0.6750674
• Log P: 1.8841021
• 摩尔折射率: 98.0537 cm^3
• 极化性: 36.85495 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.55
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4