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

• ChemBase编号: 364201
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(c2cc(C(=O)NCC)ccn2)CC(COc2c(C)cccc2)CCC1
• Canonical SMILES: CCNC(=O)c1ccnc(c1)N1CCCC(C1)COc1ccccc1C
• InChI: InChI=1S/C21H27N3O2/c1-3-22-21(25)18-10-11-23-20(13-18)24-12-6-8-17(14-24)15-26-19-9-5-4-7-16(19)2/h4-5,7,9-11,13,17H,3,6,8,12,14-15H2,1-2H3,(H,22,25)
• InChIKey: YUBIXUKNQCNDMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.318389
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4958055
• LogD (pH = 7.4): 3.5561585
• Log P: 3.5569892
• 摩尔折射率: 105.1115 cm^3
• 极化性: 39.44162 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.12
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6