N,N-dimethyl-5-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)furan-2-carboxamide

• ChemBase编号: 405738
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(C(=O)N(C)C)oc(cc1)CN1C(CCn2nccc2)CCCC1
• Canonical SMILES: CN(C(=O)c1ccc(o1)CN1CCCCC1CCn1cccn1)C
• InChI: InChI=1S/C18H26N4O2/c1-20(2)18(23)17-8-7-16(24-17)14-21-11-4-3-6-15(21)9-13-22-12-5-10-19-22/h5,7-8,10,12,15H,3-4,6,9,11,13-14H2,1-2H3
• InChIKey: YDMULKFKMLXQHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-({2-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N,N-dimethyl-5-({2-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}methyl)furan-2-carboxamide
• 别名: N,N-dimethyl-5-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}methyl)-2-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2753263
• LogD (pH = 7.4): 0.4985571
• Log P: 1.3925567
• 摩尔折射率: 105.4109 cm^3
• 极化性: 35.57286 Å^3
• 极化表面积: 54.51 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: 4
• 质子供体: 0
• Log P: 1.14
• LOG S: -2.58
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 6