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

• ChemBase编号: 611953
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(c2cc(C(=O)NCC)ccn2)CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: CCNC(=O)c1ccnc(c1)N1CCCC(C1)COc1ccc(cc1)OC
• InChI: InChI=1S/C21H27N3O3/c1-3-22-21(25)17-10-11-23-20(13-17)24-12-4-5-16(14-24)15-27-19-8-6-18(26-2)7-9-19/h6-11,13,16H,3-5,12,14-15H2,1-2H3,(H,22,25)
• InChIKey: HBLDQTUWLWXTBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.318389
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8247128
• LogD (pH = 7.4): 2.885066
• Log P: 2.8858964
• 摩尔折射率: 106.5335 cm^3
• 极化性: 40.195896 Å^3
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.81
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7