1-[1-(3-hydroxybenzoyl)piperidin-4-yl]-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 507631
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1)c1cc(O)ccc1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1cccc(c1)O
• InChI: InChI=1S/C21H31N3O4/c1-28-13-9-22-20(26)17-5-3-10-24(15-17)18-7-11-23(12-8-18)21(27)16-4-2-6-19(25)14-16/h2,4,6,14,17-18,25H,3,5,7-13,15H2,1H3,(H,22,26)
• InChIKey: MPRJIAPGXMNMFB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.720524
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7685251
• LogD (pH = 7.4): -1.434536
• Log P: -0.35343745
• 摩尔折射率: 108.3521 cm^3
• 极化性: 41.53536 Å^3
• 极化表面积: 82.11 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: 5
• 质子供体: 2
• Log P: 0.11
• LOG S: -2.86
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 6