ethyl 1-[(5-acetylthiophen-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate

• ChemBase编号: 465432
• 分子式: C23H29NO4S
• 平均质量: 415.54566
• 单一同位素质量: 415.18172941
• SMILES: C1(C(=O)OCC)(CN(Cc2cc(sc2)C(=O)C)CCC1)Cc1cc(OC)ccc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)Cc1csc(c1)C(=O)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H29NO4S/c1-4-28-22(26)23(13-18-7-5-8-20(11-18)27-3)9-6-10-24(16-23)14-19-12-21(17(2)25)29-15-19/h5,7-8,11-12,15H,4,6,9-10,13-14,16H2,1-3H3
• InChIKey: BPYXJROZRBEAON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(5-acetylthiophen-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[(5-acetylthiophen-3-yl)methyl]-3-[(3-methoxyphenyl)methyl]piperidine-3-carboxylate
• 别名: ethyl 1-[(5-acetyl-3-thienyl)methyl]-3-(3-methoxybenzyl)-3-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.91376
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9752492
• LogD (pH = 7.4): 3.6606176
• Log P: 4.0936074
• 摩尔折射率: 115.2992 cm^3
• 极化性: 44.821133 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.57
• LOG S: -3.12
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6