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

• ChemBase编号: 349356
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(Cc2nccc(c2)OC)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1nccc(c1)OC
• InChI: InChI=1S/C21H34N4O3/c1-27-13-9-23-21(26)17-4-3-10-25(15-17)19-6-11-24(12-7-19)16-18-14-20(28-2)5-8-22-18/h5,8,14,17,19H,3-4,6-7,9-13,15-16H2,1-2H3,(H,23,26)
• InChIKey: YXYQUGJIZJFMEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.815057
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6349792
• LogD (pH = 7.4): -2.3808858
• Log P: 0.24635296
• 摩尔折射率: 109.8262 cm^3
• 极化性: 43.065083 Å^3
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.55
• LOG S: -2.52
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 8