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

• ChemBase编号: 670812
• 分子式: C18H23ClN4O3
• 平均质量: 378.85322
• 单一同位素质量: 378.1458683
• SMILES: n1[nH]c(cc1CNC(=O)C1(Oc2ccc(Cl)cc2)CCNCC1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)C1(CCNCC1)Oc1ccc(cc1)Cl
• InChI: InChI=1S/C18H23ClN4O3/c1-25-12-15-10-14(22-23-15)11-21-17(24)18(6-8-20-9-7-18)26-16-4-2-13(19)3-5-16/h2-5,10,20H,6-9,11-12H2,1H3,(H,21,24)(H,22,23)
• InChIKey: WLMXBTGJHGUUTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.658278
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.0950286
• LogD (pH = 7.4): -1.0841088
• Log P: 1.0921482
• 摩尔折射率: 99.5481 cm^3
• 极化性: 38.57515 Å^3
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.94
• LOG S: -2.77
• 极化表面积: 88.27 Å^2
• 可自由旋转的化学键: 7