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

• ChemBase编号: 632597
• 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)c1cc(F)ccc1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1cccc(c1)F
• InChI: InChI=1S/C21H30FN3O3/c1-28-13-9-23-20(26)17-5-3-10-25(15-17)19-7-11-24(12-8-19)21(27)16-4-2-6-18(22)14-16/h2,4,6,14,17,19H,3,5,7-13,15H2,1H3,(H,23,26)
• InChIKey: WITHTWUZVMRORJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.61575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.341212
• LogD (pH = 7.4): -1.0429206
• Log P: 1.0395224
• 摩尔折射率: 106.5876 cm^3
• 极化性: 40.606693 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: 0.71
• LOG S: -2.66
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6