ethyl 2-{1-[6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-amido]cyclohexyl}acetate

• ChemBase编号: 710669
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: N1(C(=O)CCC(C(=O)NC2(CC(=O)OCC)CCCCC2)C1)Cc1ncccc1
• Canonical SMILES: CCOC(=O)CC1(CCCCC1)NC(=O)C1CCC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C22H31N3O4/c1-2-29-20(27)14-22(11-5-3-6-12-22)24-21(28)17-9-10-19(26)25(15-17)16-18-8-4-7-13-23-18/h4,7-8,13,17H,2-3,5-6,9-12,14-16H2,1H3,(H,24,28)
• InChIKey: OSHAXDSRGAJKTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{1-[6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-amido]cyclohexyl}acetate
• IUPAC传统名: ethyl 2-{1-[6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-amido]cyclohexyl}acetate
• 别名: ethyl [1-({[6-oxo-1-(2-pyridinylmethyl)-3-piperidinyl]carbonyl}amino)cyclohexyl]acetate

理论计算性质

JChem

• Acid pKa: 15.2466755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3953439
• LogD (pH = 7.4): 1.4128032
• Log P: 1.4130307
• 摩尔折射率: 107.6994 cm^3
• 极化性: 42.483887 Å^3
• 极化表面积: 88.6 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: 5
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.55
• 极化表面积: 88.6 Å^2
• 可自由旋转的化学键: 6