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

• ChemBase编号: 839921
• 分子式: C22H39N3O3
• 平均质量: 393.56336
• 单一同位素质量: 393.29914212
• SMILES: N1(C(=O)CC(C)(C)C)CCC(N2CCC(C(=O)NCC3OCCC3)CC2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)CC(C)(C)C)NCC1CCCO1
• InChI: InChI=1S/C22H39N3O3/c1-22(2,3)15-20(26)25-12-8-18(9-13-25)24-10-6-17(7-11-24)21(27)23-16-19-5-4-14-28-19/h17-19H,4-16H2,1-3H3,(H,23,27)
• InChIKey: BXHCCXZIMJOZEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-(3,3-dimethylbutanoyl)-N-(tetrahydro-2-furanylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.849002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2250137
• LogD (pH = 7.4): -0.7681988
• Log P: 1.0844737
• 摩尔折射率: 111.3175 cm^3
• 极化性: 43.70221 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.32
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6