1-{1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]azetidin-3-yl}piperidine

• ChemBase编号: 744781
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c1(C(=O)N2CC(C2)N2CCCCC2)n[nH]c(c1)COc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N1CC(C1)N1CCCCC1
• InChI: InChI=1S/C20H26N4O3/c1-26-18-7-3-4-8-19(18)27-14-15-11-17(22-21-15)20(25)24-12-16(13-24)23-9-5-2-6-10-23/h3-4,7-8,11,16H,2,5-6,9-10,12-14H2,1H3,(H,21,22)
• InChIKey: ITPBQGGHVJZNGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]azetidin-3-yl}piperidine
• IUPAC传统名: 1-{1-[5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]azetidin-3-yl}piperidine
• 别名: 1-[1-({5-[(2-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)azetidin-3-yl]piperidine

理论计算性质

JChem

• Acid pKa: 10.081538
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17741401
• LogD (pH = 7.4): 1.7583869
• Log P: 2.047657
• 摩尔折射率: 103.524 cm^3
• 极化性: 39.421043 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.39
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 6