4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine

• ChemBase编号: 483028
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CCC(C2CN(CC(C)(C)C)CC2)CC1
• Canonical SMILES: O=C(c1n[nH]c(c1)C)N1CCC(CC1)C1CCN(C1)CC(C)(C)C
• InChI: InChI=1S/C19H32N4O/c1-14-11-17(21-20-14)18(24)23-9-6-15(7-10-23)16-5-8-22(12-16)13-19(2,3)4/h11,15-16H,5-10,12-13H2,1-4H3,(H,20,21)
• InChIKey: GKOTZKULKHCRTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine
• IUPAC传统名: 4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]-1-(5-methyl-1H-pyrazole-3-carbonyl)piperidine
• 别名: 4-[1-(2,2-dimethylpropyl)-3-pyrrolidinyl]-1-[(5-methyl-1H-pyrazol-3-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 11.087453
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.96247303
• LogD (pH = 7.4): -0.50896645
• Log P: 2.040941
• 摩尔折射率: 99.2243 cm^3
• 极化性: 37.59155 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: 2.51
• LOG S: -4.39
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4