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

• ChemBase编号: 770245
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: N1(CC(C(=O)NCc2nocc2)CCC1)C1CCN(C2Cc3c(C2)cccc3)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C1Cc2c(C1)cccc2)NCc1ccon1
• InChI: InChI=1S/C24H32N4O2/c29-24(25-16-21-9-13-30-26-21)20-6-3-10-28(17-20)22-7-11-27(12-8-22)23-14-18-4-1-2-5-19(18)15-23/h1-2,4-5,9,13,20,22-23H,3,6-8,10-12,14-17H2,(H,25,29)
• InChIKey: ZHLKCROGWOCPGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.735842
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4307077
• LogD (pH = 7.4): -0.94792575
• Log P: 2.1460075
• 摩尔折射率: 118.2658 cm^3
• 极化性: 45.444054 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: 1.57
• LOG S: -3.34
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 5