ethyl 1-[(3-acetylphenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate

• ChemBase编号: 617260
• 分子式: C25H31NO4
• 平均质量: 409.51794
• 单一同位素质量: 409.22530848
• SMILES: C1(C(=O)OCC)(Cc2cc(OC)ccc2)CCN(Cc2cc(C(=O)C)ccc2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)Cc1cccc(c1)C(=O)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H31NO4/c1-4-30-24(28)25(17-20-7-6-10-23(16-20)29-3)11-13-26(14-12-25)18-21-8-5-9-22(15-21)19(2)27/h5-10,15-16H,4,11-14,17-18H2,1-3H3
• InChIKey: ZORWYDNZNPEUEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(3-acetylphenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(3-acetylphenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperidine-4-carboxylate
• 别名: ethyl 1-(3-acetylbenzyl)-4-(3-methoxybenzyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 16.06052
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2369692
• LogD (pH = 7.4): 3.775773
• Log P: 4.0248184
• 摩尔折射率: 118.5633 cm^3
• 极化性: 46.14981 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: 4.0
• LOG S: -3.3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6