2-[3-(4-methylphenoxymethyl)piperidin-1-yl]pyridine-4-carboxamide

• ChemBase编号: 519376
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(c2cc(C(=O)N)ccn2)CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C19H23N3O2/c1-14-4-6-17(7-5-14)24-13-15-3-2-10-22(12-15)18-11-16(19(20)23)8-9-21-18/h4-9,11,15H,2-3,10,12-13H2,1H3,(H2,20,23)
• InChIKey: KAILVRQGJPQXIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-methylphenoxymethyl)piperidin-1-yl]pyridine-4-carboxamide
• IUPAC传统名: 2-[3-(4-methylphenoxymethyl)piperidin-1-yl]pyridine-4-carboxamide
• 别名: 2-{3-[(4-methylphenoxy)methyl]-1-piperidinyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.855971
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9095614
• LogD (pH = 7.4): 2.97559
• Log P: 2.976505
• 摩尔折射率: 95.4662 cm^3
• 极化性: 35.75704 Å^3
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.2
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 5