N-(3-chloro-4-fluorophenyl)-3-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 748978
• 分子式: C19H21ClFN3O2
• 平均质量: 377.8403432
• 单一同位素质量: 377.13063283
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc(c(cc1)F)Cl)c1[nH]ccc1
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)C(=O)c1ccc[nH]1
• InChI: InChI=1S/C19H21ClFN3O2/c20-15-12-14(4-5-16(15)21)23-18(25)6-3-13-7-10-24(11-8-13)19(26)17-2-1-9-22-17/h1-2,4-5,9,12-13,22H,3,6-8,10-11H2,(H,23,25)
• InChIKey: AYWCSUPYRGRXKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-3-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-3-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(3-chloro-4-fluorophenyl)-3-[1-(1H-pyrrol-2-ylcarbonyl)piperidin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 13.607608
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.1584527
• LogD (pH = 7.4): 3.1584525
• Log P: 3.1584527
• 摩尔折射率: 100.4226 cm^3
• 极化性: 37.292202 Å^3
• 极化表面积: 65.2 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: 2
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.35
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5