N-(1-methoxybutan-2-yl)-4-(4-methylphenoxy)piperidine-4-carboxamide

• ChemBase编号: 374284
• 分子式: C18H28N2O3
• 平均质量: 320.42652
• 单一同位素质量: 320.20999277
• SMILES: C(=O)(C1(Oc2ccc(cc2)C)CCNCC1)NC(COC)CC
• Canonical SMILES: COCC(NC(=O)C1(CCNCC1)Oc1ccc(cc1)C)CC
• InChI: InChI=1S/C18H28N2O3/c1-4-15(13-22-3)20-17(21)18(9-11-19-12-10-18)23-16-7-5-14(2)6-8-16/h5-8,15,19H,4,9-13H2,1-3H3,(H,20,21)
• InChIKey: MYWFXABBJTVNHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methoxybutan-2-yl)-4-(4-methylphenoxy)piperidine-4-carboxamide
• IUPAC传统名: N-(1-methoxybutan-2-yl)-4-(4-methylphenoxy)piperidine-4-carboxamide
• 别名: N-[1-(methoxymethyl)propyl]-4-(4-methylphenoxy)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.775049
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1994195
• LogD (pH = 7.4): -0.18865313
• Log P: 1.9877399
• 摩尔折射率: 90.5484 cm^3
• 极化性: 35.72319 Å^3
• 极化表面积: 59.59 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: 4
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.22
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 7