1-(3-propyl-1H-pyrazole-5-carbonyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 706567
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c1(C(=O)N2CCC(CC2)(CN2CCCC2)O)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1cc([nH]n1)C(=O)N1CCC(CC1)(O)CN1CCCC1
• InChI: InChI=1S/C17H28N4O2/c1-2-5-14-12-15(19-18-14)16(22)21-10-6-17(23,7-11-21)13-20-8-3-4-9-20/h12,23H,2-11,13H2,1H3,(H,18,19)
• InChIKey: KHOJENUMGZROQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-propyl-1H-pyrazole-5-carbonyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-(5-propyl-2H-pyrazole-3-carbonyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• 别名: 1-[(3-propyl-1H-pyrazol-5-yl)carbonyl]-4-(1-pyrrolidinylmethyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 10.064303
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.9926555
• LogD (pH = 7.4): -1.8893589
• Log P: -0.16859671
• 摩尔折射率: 91.4881 cm^3
• 极化性: 34.53799 Å^3
• 极化表面积: 72.46 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: 4
• 质子供体: 2
• Log P: 0.53
• LOG S: -1.99
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 5