N-[2-(propan-2-yloxy)ethyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 350953
• 分子式: C22H36N4O2
• 平均质量: 388.54684
• 单一同位素质量: 388.28382641
• SMILES: N1(CC(C(=O)NCCOC(C)C)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: CC(OCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C22H36N4O2/c1-18(2)28-15-11-24-22(27)20-4-3-12-26(17-20)21-7-13-25(14-8-21)16-19-5-9-23-10-6-19/h5-6,9-10,18,20-21H,3-4,7-8,11-17H2,1-2H3,(H,24,27)
• InChIKey: QKZHUKCKMPDJJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(propan-2-yloxy)ethyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(2-isopropoxyethyl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: N-(2-isopropoxyethyl)-1'-(pyridin-4-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.942438
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5760243
• LogD (pH = 7.4): -1.6491116
• Log P: 1.0959353
• 摩尔折射率: 113.0526 cm^3
• 极化性: 44.22939 Å^3
• 极化表面积: 57.7 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: 5
• 质子供体: 1
• Log P: 1.16
• LOG S: -1.72
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 8