1-[1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 602727
• 分子式: C24H30N6O2
• 平均质量: 434.534
• 单一同位素质量: 434.24302423
• SMILES: c12c(CN3CCC(N4CCC(C(=O)NCc5ncccc5)CC4)CC3)cccc1non2
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cccc2c1non2)NCc1ccccn1
• InChI: InChI=1S/C24H30N6O2/c31-24(26-16-20-5-1-2-11-25-20)18-7-14-30(15-8-18)21-9-12-29(13-10-21)17-19-4-3-6-22-23(19)28-32-27-22/h1-6,11,18,21H,7-10,12-17H2,(H,26,31)
• InChIKey: GRHNPDODIGQSRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.400445
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5020044
• LogD (pH = 7.4): -1.1591146
• Log P: 1.369588
• 摩尔折射率: 123.1629 cm^3
• 极化性: 48.406616 Å^3
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.39
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 6