N-(3-chloro-4-fluorophenyl)-3-[1-(pyrrolidine-3-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 554940
• 分子式: C19H25ClFN3O2
• 平均质量: 381.8721032
• 单一同位素质量: 381.16193296
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc(c(cc1)F)Cl)C1CNCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)C(=O)C1CNCC1
• InChI: InChI=1S/C19H25ClFN3O2/c20-16-11-15(2-3-17(16)21)23-18(25)4-1-13-6-9-24(10-7-13)19(26)14-5-8-22-12-14/h2-3,11,13-14,22H,1,4-10,12H2,(H,23,25)
• InChIKey: LUTPZJRAMZJDTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-3-[1-(pyrrolidine-3-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-3-[1-(pyrrolidine-3-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(3-chloro-4-fluorophenyl)-3-[1-(pyrrolidin-3-ylcarbonyl)piperidin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.13456
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1152146
• LogD (pH = 7.4): -0.7457577
• Log P: 2.11931
• 摩尔折射率: 100.7924 cm^3
• 极化性: 38.35499 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.58
• LOG S: -4.19
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5