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

• ChemBase编号: 642494
• 分子式: C21H30FN3O3
• 平均质量: 391.4796032
• 单一同位素质量: 391.22712006
• SMILES: C(=O)(c1c(F)cccc1)N1CCC(N2CC(C(=O)NCCOC)CCC2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)c1ccccc1F
• InChI: InChI=1S/C21H30FN3O3/c1-28-14-10-23-20(26)16-5-4-11-25(15-16)17-8-12-24(13-9-17)21(27)18-6-2-3-7-19(18)22/h2-3,6-7,16-17H,4-5,8-15H2,1H3,(H,23,26)
• InChIKey: JOSFMTXWFWMPNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.580728
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3335195
• LogD (pH = 7.4): -1.0134296
• Log P: 1.0395224
• 摩尔折射率: 106.5876 cm^3
• 极化性: 40.608128 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: 0.08
• LOG S: -3.43
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6