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

• ChemBase编号: 479802
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1(C2CCN(Cc3nc(ccc3)C)CC2)CCC(C(=O)NCCOC)CC1
• Canonical SMILES: COCCNC(=O)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C21H34N4O2/c1-17-4-3-5-19(23-17)16-24-11-8-20(9-12-24)25-13-6-18(7-14-25)21(26)22-10-15-27-2/h3-5,18,20H,6-16H2,1-2H3,(H,22,26)
• InChIKey: SSXZOFIEIRRMHZ-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-4-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-(2-methoxyethyl)-1'-[(6-methylpyridin-2-yl)methyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.854111
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6361437
• LogD (pH = 7.4): -2.0236118
• Log P: 0.37948692
• 摩尔折射率: 108.1085 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: 0.69
• LOG S: -1.22
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 7