2-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]pyridin-4-amine

• ChemBase编号: 529292
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C(=O)c2cc(N)ccn2)CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)c1nccc(c1)N
• InChI: InChI=1S/C19H23N3O2/c1-14-4-6-17(7-5-14)24-13-15-3-2-10-22(12-15)19(23)18-11-16(20)8-9-21-18/h4-9,11,15H,2-3,10,12-13H2,1H3,(H2,20,21)
• InChIKey: OUOHBAMAFRTSDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]pyridin-4-amine
• IUPAC传统名: 2-[3-(4-methylphenoxymethyl)piperidine-1-carbonyl]pyridin-4-amine
• 别名: 2-({3-[(4-methylphenoxy)methyl]piperidin-1-yl}carbonyl)pyridin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1846907
• LogD (pH = 7.4): 2.2769558
• Log P: 2.2782803
• 摩尔折射率: 94.8459 cm^3
• 极化性: 35.759308 Å^3
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.54
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 4