1-(2-methoxyethyl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 684296
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: N1(C(=O)CCC(C(=O)NCC2(c3ccc(cc3)OC)CCCC2)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCC1(CCCC1)c1ccc(cc1)OC
• InChI: InChI=1S/C22H32N2O4/c1-27-14-13-24-15-17(5-10-20(24)25)21(26)23-16-22(11-3-4-12-22)18-6-8-19(28-2)9-7-18/h6-9,17H,3-5,10-16H2,1-2H3,(H,23,26)
• InChIKey: ORSWSPJCAYAXHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.651056
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8608932
• LogD (pH = 7.4): 1.8608935
• Log P: 1.8608935
• 摩尔折射率: 107.7042 cm^3
• 极化性: 42.12722 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -2.88
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6