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

• ChemBase编号: 645000
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: N1(CC(C(=O)NCc2nocc2)CCC1)C1CCN(CC1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(C)C)NCc1nocc1
• InChI: InChI=1S/C18H30N4O2/c1-14(2)21-9-5-17(6-10-21)22-8-3-4-15(13-22)18(23)19-12-16-7-11-24-20-16/h7,11,14-15,17H,3-6,8-10,12-13H2,1-2H3,(H,19,23)
• InChIKey: ZLNSEJKBUNSALF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.735829
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.725739
• LogD (pH = 7.4): -2.23364
• Log P: 0.8066005
• 摩尔折射率: 95.0858 cm^3
• 极化性: 36.739223 Å^3
• 极化表面积: 61.61 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: 0.82
• LOG S: -1.42
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 4