ethyl 4-[(3-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-1-yl)butan-2-yl]piperidine-4-carboxylate

• ChemBase编号: 554599
• 分子式: C23H33N3O3
• 平均质量: 399.52642
• 单一同位素质量: 399.25219193
• SMILES: C1(C(=O)OCC)(Cc2cc(OC)ccc2)CCN(CC1)C(CCn1nccc1)C
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(CCn1cccn1)C)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H33N3O3/c1-4-29-22(27)23(18-20-7-5-8-21(17-20)28-3)10-15-25(16-11-23)19(2)9-14-26-13-6-12-24-26/h5-8,12-13,17,19H,4,9-11,14-16,18H2,1-3H3
• InChIKey: NGMPIKHLACNZOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-[(3-methoxyphenyl)methyl]-1-[4-(1H-pyrazol-1-yl)butan-2-yl]piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-[(3-methoxyphenyl)methyl]-1-[4-(pyrazol-1-yl)butan-2-yl]piperidine-4-carboxylate
• 别名: ethyl 4-(3-methoxybenzyl)-1-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.20490669
• LogD (pH = 7.4): 1.7538742
• Log P: 3.4488134
• 摩尔折射率: 125.8245 cm^3
• 极化性: 44.66922 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.41
• LOG S: -3.26
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7