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

• ChemBase编号: 785038
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N1(c2cc(C(=O)N)ccn2)CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)c1nccc(c1)C(=O)N
• InChI: InChI=1S/C19H23N3O3/c1-24-16-5-2-6-17(11-16)25-13-14-4-3-9-22(12-14)18-10-15(19(20)23)7-8-21-18/h2,5-8,10-11,14H,3-4,9,12-13H2,1H3,(H2,20,23)
• InChIKey: GDHKKHOOFVCAJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.855971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2384686
• LogD (pH = 7.4): 2.3044972
• Log P: 2.3054125
• 摩尔折射率: 96.8882 cm^3
• 极化性: 36.51851 Å^3
• 极化表面积: 77.68 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: 1
• Log P: 2.41
• LOG S: -3.75
• 极化表面积: 77.68 Å^2
• 可自由旋转的化学键: 6