ethyl 1-(1-acetylpiperidin-4-yl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 695845
• 分子式: C22H31ClN2O3
• 平均质量: 406.94614
• 单一同位素质量: 406.20232054
• SMILES: C1(C(=O)OCC)(CN(C2CCN(C(=O)C)CC2)CCC1)Cc1cc(Cl)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C1CCN(CC1)C(=O)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C22H31ClN2O3/c1-3-28-21(27)22(15-18-6-4-7-19(23)14-18)10-5-11-25(16-22)20-8-12-24(13-9-20)17(2)26/h4,6-7,14,20H,3,5,8-13,15-16H2,1-2H3
• InChIKey: MHRHKCIPQQRAHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(1-acetylpiperidin-4-yl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-(1-acetylpiperidin-4-yl)-3-[(3-chlorophenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1'-acetyl-3-(3-chlorobenzyl)-1,4'-bipiperidine-3-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.40984938
• LogD (pH = 7.4): 1.0213145
• Log P: 2.9140217
• 摩尔折射率: 111.4578 cm^3
• 极化性: 43.70538 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -2.38
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4