2-(3-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}piperidin-1-yl)acetamide

• ChemBase编号: 461994
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: n1[nH]c(cc1C(C)C)C1CCN(C(=O)C2CN(CC(=O)N)CCC2)CC1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1CCC(CC1)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C19H31N5O2/c1-13(2)16-10-17(22-21-16)14-5-8-24(9-6-14)19(26)15-4-3-7-23(11-15)12-18(20)25/h10,13-15H,3-9,11-12H2,1-2H3,(H2,20,25)(H,21,22)
• InChIKey: SKNUQOPFSVLPCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}piperidin-1-yl)acetamide
• IUPAC传统名: 2-{3-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(3-{[4-(3-isopropyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}piperidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.720497
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4841207
• LogD (pH = 7.4): 0.16017617
• Log P: 0.52295065
• 摩尔折射率: 101.9588 cm^3
• 极化性: 39.018257 Å^3
• 极化表面积: 95.32 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: 1.21
• LOG S: -2.87
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 5