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

• ChemBase编号: 422356
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C(=O)N2CC(N3C(C)CCCC3)C2)n[nH]c(c1)COc1ccccc1
• Canonical SMILES: CC1CCCCN1C1CN(C1)C(=O)c1n[nH]c(c1)COc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-15-7-5-6-10-24(15)17-12-23(13-17)20(25)19-11-16(21-22-19)14-26-18-8-3-2-4-9-18/h2-4,8-9,11,15,17H,5-7,10,12-14H2,1H3,(H,21,22)
• InChIKey: IQSCIBONHIDGAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.08233
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48984024
• LogD (pH = 7.4): 2.178901
• Log P: 2.6219034
• 摩尔折射率: 101.4796 cm^3
• 极化性: 38.731556 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 1.24
• LOG S: -2.84
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5