N-(3-chloro-4-fluorophenyl)-3-(1-{spiro[2.3]hexane-1-carbonyl}piperidin-4-yl)propanamide

• ChemBase编号: 602779
• 分子式: C21H26ClFN2O2
• 平均质量: 392.8947432
• 单一同位素质量: 392.16668398
• SMILES: C1(C2(C1)CCC2)C(=O)N1CCC(CC1)CCC(=O)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC1CCN(CC1)C(=O)C1CC21CCC2
• InChI: InChI=1S/C21H26ClFN2O2/c22-17-12-15(3-4-18(17)23)24-19(26)5-2-14-6-10-25(11-7-14)20(27)16-13-21(16)8-1-9-21/h3-4,12,14,16H,1-2,5-11,13H2,(H,24,26)
• InChIKey: YNLJRPWGUIEAGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-3-(1-{spiro[2.3]hexane-1-carbonyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-3-(1-{spiro[2.3]hexane-1-carbonyl}piperidin-4-yl)propanamide
• 别名: N-(3-chloro-4-fluorophenyl)-3-[1-(spiro[2.3]hex-1-ylcarbonyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.134459
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.652097
• LogD (pH = 7.4): 3.6520982
• Log P: 3.6520984
• 摩尔折射率: 104.3375 cm^3
• 极化性: 39.77319 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 3.4
• LOG S: -6.48
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5