4-(4-methylphenoxy)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]piperidine-4-carboxamide

• ChemBase编号: 628807
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(C1(Oc2ccc(cc2)C)CCNCC1)NC(Cc1ncccc1C)C
• Canonical SMILES: CC(Cc1ncccc1C)NC(=O)C1(CCNCC1)Oc1ccc(cc1)C
• InChI: InChI=1S/C22H29N3O2/c1-16-6-8-19(9-7-16)27-22(10-13-23-14-11-22)21(26)25-18(3)15-20-17(2)5-4-12-24-20/h4-9,12,18,23H,10-11,13-15H2,1-3H3,(H,25,26)
• InChIKey: VGWYTHHWDRDWBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methylphenoxy)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]piperidine-4-carboxamide
• IUPAC传统名: 4-(4-methylphenoxy)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]piperidine-4-carboxamide
• 别名: N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]-4-(4-methylphenoxy)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.017622
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4655438
• LogD (pH = 7.4): 0.6725874
• Log P: 2.8508997
• 摩尔折射率: 106.655 cm^3
• 极化性: 41.8123 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.19
• LOG S: -2.45
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6