N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase编号: 610368
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: C(=O)(C1CN(C2CCOCC2)CCC1)N(Cc1n[nH]c(c1)COC)C
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)C1CCCN(C1)C1CCOCC1)C
• InChI: InChI=1S/C18H30N4O3/c1-21(12-15-10-16(13-24-2)20-19-15)18(23)14-4-3-7-22(11-14)17-5-8-25-9-6-17/h10,14,17H,3-9,11-13H2,1-2H3,(H,19,20)
• InChIKey: NIUCWFGDIPCYEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-1-(oxan-4-yl)piperidine-3-carboxamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-1-(tetrahydro-2H-pyran-4-yl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.782018
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5249877
• LogD (pH = 7.4): -2.548982
• Log P: -0.17320237
• 摩尔折射率: 97.5295 cm^3
• 极化性: 37.435516 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: 1.36
• LOG S: -2.92
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 6