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

• ChemBase编号: 424796
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(C(=O)N2C(c3ccc(CN(C)C)cc3)CCCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)c1[nH]nc(c1)C1CC1)C
• InChI: InChI=1S/C21H28N4O/c1-24(2)14-15-6-8-17(9-7-15)20-5-3-4-12-25(20)21(26)19-13-18(22-23-19)16-10-11-16/h6-9,13,16,20H,3-5,10-12,14H2,1-2H3,(H,22,23)
• InChIKey: DHBIDPUXKBAKSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperidin-2-yl]phenyl}methyl)dimethylamine
• IUPAC传统名: ({4-[1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)piperidin-2-yl]phenyl}methyl)dimethylamine
• 别名: (4-{1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-2-piperidinyl}benzyl)dimethylamine

理论计算性质

JChem

• Acid pKa: 9.74805
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.17406918
• LogD (pH = 7.4): 1.4544022
• Log P: 2.640939
• 摩尔折射率: 105.4529 cm^3
• 极化性: 39.80915 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.24
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5