3-(4-methoxyphenoxymethyl)-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidine

• ChemBase编号: 730784
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C1(C(=O)N2CC(COc3ccc(cc3)OC)CCC2)(CC1)Cn1nccc1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)C(=O)C1(CC1)Cn1cccn1
• InChI: InChI=1S/C21H27N3O3/c1-26-18-5-7-19(8-6-18)27-15-17-4-2-12-23(14-17)20(25)21(9-10-21)16-24-13-3-11-22-24/h3,5-8,11,13,17H,2,4,9-10,12,14-16H2,1H3
• InChIKey: UDVLWAXLYQATFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenoxymethyl)-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidine
• IUPAC传统名: 3-(4-methoxyphenoxymethyl)-1-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidine
• 别名: 3-[(4-methoxyphenoxy)methyl]-1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3883498
• LogD (pH = 7.4): 2.3884819
• Log P: 2.3884835
• 摩尔折射率: 113.8009 cm^3
• 极化性: 39.937332 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -4.02
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 7