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

• ChemBase编号: 765440
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(C(=O)N2C(c3ccc(CN(C)C)cc3)CCCC2)c([nH]nc1C)C1CC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)c1c(C)n[nH]c1C1CC1)C
• InChI: InChI=1S/C22H30N4O/c1-15-20(21(24-23-15)18-11-12-18)22(27)26-13-5-4-6-19(26)17-9-7-16(8-10-17)14-25(2)3/h7-10,18-19H,4-6,11-14H2,1-3H3,(H,23,24)
• InChIKey: JYIIEGFPWYJKCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.812554
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.25131443
• LogD (pH = 7.4): 1.3794204
• Log P: 2.906126
• 摩尔折射率: 110.5193 cm^3
• 极化性: 41.57118 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: 2.8
• LOG S: -4.26
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5