ethyl 1-[(5-acetylthiophen-3-yl)methyl]-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 324959
• 分子式: C23H29NO4S
• 平均质量: 415.54566
• 单一同位素质量: 415.18172941
• SMILES: c1(scc(c1)CN1CCC(C(=O)OCC)(Cc2cc(OC)ccc2)CC1)C(=O)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1csc(c1)C(=O)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H29NO4S/c1-4-28-22(26)23(14-18-6-5-7-20(12-18)27-3)8-10-24(11-9-23)15-19-13-21(17(2)25)29-16-19/h5-7,12-13,16H,4,8-11,14-15H2,1-3H3
• InChIKey: DGGBLLLJZNSFKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(5-acetylthiophen-3-yl)methyl]-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(5-acetylthiophen-3-yl)methyl]-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-[(5-acetyl-3-thienyl)methyl]-4-(3-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.913761
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5228524
• LogD (pH = 7.4): 3.8180797
• Log P: 3.9376998
• 摩尔折射率: 115.4532 cm^3
• 极化性: 44.82114 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: 3.78
• LOG S: -3.41
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6