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

• ChemBase编号: 351838
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C1(C(=O)N2CC(COc3cc(ccc3)C)CCC2)(CC1)Cn1nccc1
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)C(=O)C1(CC1)Cn1cccn1
• InChI: InChI=1S/C21H27N3O2/c1-17-5-2-7-19(13-17)26-15-18-6-3-11-23(14-18)20(25)21(8-9-21)16-24-12-4-10-22-24/h2,4-5,7,10,12-13,18H,3,6,8-9,11,14-16H2,1H3
• InChIKey: CTSPAYRBQQWXHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0594425
• LogD (pH = 7.4): 3.0595746
• Log P: 3.0595763
• 摩尔折射率: 112.3789 cm^3
• 极化性: 39.179337 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.32
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6