4-(2-methylphenoxy)-1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]piperidine

• ChemBase编号: 631232
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(C(=O)N2CCC(Oc3c(C)cccc3)CC2)oc(cc1)Cn1nccc1
• Canonical SMILES: O=C(c1ccc(o1)Cn1cccn1)N1CCC(CC1)Oc1ccccc1C
• InChI: InChI=1S/C21H23N3O3/c1-16-5-2-3-6-19(16)26-17-9-13-23(14-10-17)21(25)20-8-7-18(27-20)15-24-12-4-11-22-24/h2-8,11-12,17H,9-10,13-15H2,1H3
• InChIKey: VGBRRJMXIXWEAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylphenoxy)-1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]piperidine
• IUPAC传统名: 4-(2-methylphenoxy)-1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]piperidine
• 别名: 4-(2-methylphenoxy)-1-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5693338
• LogD (pH = 7.4): 2.5694504
• Log P: 2.5694518
• 摩尔折射率: 113.7396 cm^3
• 极化性: 38.721573 Å^3
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.1
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 5