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

• ChemBase编号: 527618
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: N1(CC(C(=O)NCc2nocc2)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCc1nocc1
• InChI: InChI=1S/C21H29N5O2/c27-21(23-14-19-7-13-28-24-19)18-2-1-10-26(16-18)20-5-11-25(12-6-20)15-17-3-8-22-9-4-17/h3-4,7-9,13,18,20H,1-2,5-6,10-12,14-16H2,(H,23,27)
• InChIKey: HSAAQCNYOSBWCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8132715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1239915
• LogD (pH = 7.4): -2.1140006
• Log P: 0.54001826
• 摩尔折射率: 108.3741 cm^3
• 极化性: 41.74764 Å^3
• 极化表面积: 74.5 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: 6
• 质子供体: 1
• Log P: -0.22
• LOG S: -1.82
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 6