1-[(3-fluorophenyl)methyl]-6-oxo-N-{2-[4-(propan-2-yloxy)phenyl]ethyl}piperidine-3-carboxamide

• ChemBase编号: 575713
• 分子式: C24H29FN2O3
• 平均质量: 412.4970632
• 单一同位素质量: 412.21622102
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1ccc(OC(C)C)cc1)Cc1cc(F)ccc1
• Canonical SMILES: CC(Oc1ccc(cc1)CCNC(=O)C1CCC(=O)N(C1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C24H29FN2O3/c1-17(2)30-22-9-6-18(7-10-22)12-13-26-24(29)20-8-11-23(28)27(16-20)15-19-4-3-5-21(25)14-19/h3-7,9-10,14,17,20H,8,11-13,15-16H2,1-2H3,(H,26,29)
• InChIKey: GOKBYNKEMMJYLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-6-oxo-N-{2-[4-(propan-2-yloxy)phenyl]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-N-[2-(4-isopropoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(3-fluorobenzyl)-N-[2-(4-isopropoxyphenyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.056582
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3800418
• LogD (pH = 7.4): 3.3800418
• Log P: 3.3800418
• 摩尔折射率: 114.3876 cm^3
• 极化性: 44.040745 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.51
• LOG S: -5.22
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7