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

• ChemBase编号: 480680
• 分子式: C21H30FN3O3
• 平均质量: 391.4796032
• 单一同位素质量: 391.22712006
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1)c1ccc(cc1)F
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C21H30FN3O3/c1-28-14-10-23-20(26)17-3-2-11-25(15-17)19-8-12-24(13-9-19)21(27)16-4-6-18(22)7-5-16/h4-7,17,19H,2-3,8-15H2,1H3,(H,23,26)
• InChIKey: MRUDAANOQLWKJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.637001
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.345675
• LogD (pH = 7.4): -1.0607563
• Log P: 1.0395224
• 摩尔折射率: 106.5876 cm^3
• 极化性: 40.605995 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: 0.68
• LOG S: -2.63
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6