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

• ChemBase编号: 451739
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(Cc2cc(C#N)ccc2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccc(c1)C#N
• InChI: InChI=1S/C22H32N4O2/c1-28-13-9-24-22(27)20-6-3-10-26(17-20)21-7-11-25(12-8-21)16-19-5-2-4-18(14-19)15-23/h2,4-5,14,20-21H,3,6-13,16-17H2,1H3,(H,24,27)
• InChIKey: CBMKGTZIDSOQDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.880311
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1814337
• LogD (pH = 7.4): -1.3376728
• Log P: 1.3963209
• 摩尔折射率: 111.7637 cm^3
• 极化性: 43.274746 Å^3
• 极化表面积: 68.6 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: 1.21
• LOG S: -3.3
• 极化表面积: 68.6 Å^2
• 可自由旋转的化学键: 7