1-(cyclohexylmethyl)-N-[2-(4-fluorophenoxy)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 322897
• 分子式: C21H29FN2O3
• 平均质量: 376.4649632
• 单一同位素质量: 376.21622102
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCOc1ccc(F)cc1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCCOc1ccc(cc1)F
• InChI: InChI=1S/C21H29FN2O3/c22-18-7-9-19(10-8-18)27-13-12-23-21(26)17-6-11-20(25)24(15-17)14-16-4-2-1-3-5-16/h7-10,16-17H,1-6,11-15H2,(H,23,26)
• InChIKey: XTQWXBZMWQFCDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[2-(4-fluorophenoxy)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[2-(4-fluorophenoxy)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-[2-(4-fluorophenoxy)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.962621
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7850554
• LogD (pH = 7.4): 2.7850556
• Log P: 2.7850556
• 摩尔折射率: 101.074 cm^3
• 极化性: 39.27402 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.95
• LOG S: -4.13
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7