N-(2-methoxyethyl)-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide

• ChemBase编号: 725868
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(Cc2nc(ccc2)C)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C21H34N4O2/c1-17-5-3-7-19(23-17)16-24-12-8-20(9-13-24)25-11-4-6-18(15-25)21(26)22-10-14-27-2/h3,5,7,18,20H,4,6,8-16H2,1-2H3,(H,22,26)
• InChIKey: PGNUTYVSRJITNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-(2-methoxyethyl)-1'-[(6-methylpyridin-2-yl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.831221
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.509181
• LogD (pH = 7.4): -2.111205
• Log P: 0.5353944
• 摩尔折射率: 107.9545 cm^3
• 极化性: 42.311428 Å^3
• 极化表面积: 57.7 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: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -1.26
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7