4-(4-methylphenoxy)-N-[1-(pyridin-4-yl)propan-2-yl]piperidine-4-carboxamide

• ChemBase编号: 451900
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(C1(Oc2ccc(cc2)C)CCNCC1)NC(Cc1ccncc1)C
• Canonical SMILES: CC(NC(=O)C1(CCNCC1)Oc1ccc(cc1)C)Cc1ccncc1
• InChI: InChI=1S/C21H27N3O2/c1-16-3-5-19(6-4-16)26-21(9-13-23-14-10-21)20(25)24-17(2)15-18-7-11-22-12-8-18/h3-8,11-12,17,23H,9-10,13-15H2,1-2H3,(H,24,25)
• InChIKey: SHGMFPKKEOYFDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -1.97
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: 1.74

JChem

• 摩尔折射率: 102.1916 cm^3
• 极化性: 40.045628 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.947939
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9957104
• LogD (pH = 7.4): 0.12952363
• Log P: 2.3076549