N-(oxan-4-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 354094
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)NC1CCOCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NC1CCOCC1
• InChI: InChI=1S/C22H34N4O2/c27-22(24-20-7-13-28-14-8-20)19-4-2-10-26(17-19)21-5-11-25(12-6-21)16-18-3-1-9-23-15-18/h1,3,9,15,19-21H,2,4-8,10-14,16-17H2,(H,24,27)
• InChIKey: IJDBNGMKTUNFEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxan-4-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: N-(oxan-4-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• 别名: 1'-(pyridin-3-ylmethyl)-N-(tetrahydro-2H-pyran-4-yl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.785821
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.2547874
• LogD (pH = 7.4): -2.3147998
• Log P: 0.33071393
• 摩尔折射率: 111.3172 cm^3
• 极化性: 43.50008 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -2.28
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5