4-(4-chlorophenoxy)-N-[1-(pyrazin-2-yl)propan-2-yl]piperidine-4-carboxamide

• ChemBase编号: 498424
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: C(=O)(C1(Oc2ccc(Cl)cc2)CCNCC1)NC(Cc1nccnc1)C
• Canonical SMILES: CC(NC(=O)C1(CCNCC1)Oc1ccc(cc1)Cl)Cc1cnccn1
• InChI: InChI=1S/C19H23ClN4O2/c1-14(12-16-13-22-10-11-23-16)24-18(25)19(6-8-21-9-7-19)26-17-4-2-15(20)3-5-17/h2-5,10-11,13-14,21H,6-9,12H2,1H3,(H,24,25)
• InChIKey: SRIOMAMQPASHCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenoxy)-N-[1-(pyrazin-2-yl)propan-2-yl]piperidine-4-carboxamide
• IUPAC传统名: 4-(4-chlorophenoxy)-N-[1-(pyrazin-2-yl)propan-2-yl]piperidine-4-carboxamide
• 别名: 4-(4-chlorophenoxy)-N-(1-methyl-2-pyrazin-2-ylethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.926837
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9767348
• LogD (pH = 7.4): -0.9659654
• Log P: 1.2104292
• 摩尔折射率: 99.2205 cm^3
• 极化性: 39.25721 Å^3
• 极化表面积: 76.14 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: 2
• Log P: 1.14
• LOG S: -2.91
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6