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

• ChemBase编号: 479377
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(c2cc(C(=O)NC)ccn2)CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: CNC(=O)c1ccnc(c1)N1CCCC(C1)COc1cccc(c1)C
• InChI: InChI=1S/C20H25N3O2/c1-15-5-3-7-18(11-15)25-14-16-6-4-10-23(13-16)19-12-17(8-9-22-19)20(24)21-2/h3,5,7-9,11-12,16H,4,6,10,13-14H2,1-2H3,(H,21,24)
• InChIKey: XQCZGKJXVDZYJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.220449
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1381714
• LogD (pH = 7.4): 3.1993387
• Log P: 3.2001812
• 摩尔折射率: 100.3629 cm^3
• 极化性: 37.598934 Å^3
• 极化表面积: 54.46 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: 1.03
• LOG S: -2.56
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5