1-[1-(4-methyl-2-oxopentanoyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 621296
• 分子式: C22H37N3O4
• 平均质量: 407.54688
• 单一同位素质量: 407.27840668
• SMILES: C(=O)(N1CCC(N2CCC(C(=O)NCC3OCCC3)CC2)CC1)C(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)C(=O)N1CCC(CC1)N1CCC(CC1)C(=O)NCC1CCCO1)C
• InChI: InChI=1S/C22H37N3O4/c1-16(2)14-20(26)22(28)25-11-7-18(8-12-25)24-9-5-17(6-10-24)21(27)23-15-19-4-3-13-29-19/h16-19H,3-15H2,1-2H3,(H,23,27)
• InChIKey: LEONRDVYPGZXRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.849002
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8722391
• LogD (pH = 7.4): -0.13863428
• Log P: 1.0736463
• 摩尔折射率: 112.1884 cm^3
• 极化性: 43.794388 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.21
• LOG S: -2.94
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6