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

• ChemBase编号: 596423
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: C(=O)(N(CCOC)C)C1CCN(C2CCN(Cc3nc(ccc3)C)CC2)CC1
• Canonical SMILES: COCCN(C(=O)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C)C
• InChI: InChI=1S/C22H36N4O2/c1-18-5-4-6-20(23-18)17-25-11-9-21(10-12-25)26-13-7-19(8-14-26)22(27)24(2)15-16-28-3/h4-6,19,21H,7-17H2,1-3H3
• InChIKey: SVIWUZXSCBBKHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.408938
• LogD (pH = 7.4): -1.7216682
• Log P: 0.603163
• 摩尔折射率: 113.0052 cm^3
• 极化性: 44.15363 Å^3
• 极化表面积: 48.91 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: 0
• Log P: 0.27
• LOG S: -0.92
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 6