N,2-dimethyl-N-(2-phenyl-1-{1-[3-(1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}ethyl)furan-3-carboxamide

• ChemBase编号: 722203
• 分子式: C30H32N4O3
• 平均质量: 496.60008
• 单一同位素质量: 496.2474409
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)c3cc(n4nccc4)ccc3)CC2)Cc2ccccc2)C)c(occ1)C
• Canonical SMILES: CN(C(=O)c1ccoc1C)C(C1CCN(CC1)C(=O)c1cccc(c1)n1cccn1)Cc1ccccc1
• InChI: InChI=1S/C30H32N4O3/c1-22-27(14-19-37-22)30(36)32(2)28(20-23-8-4-3-5-9-23)24-12-17-33(18-13-24)29(35)25-10-6-11-26(21-25)34-16-7-15-31-34/h3-11,14-16,19,21,24,28H,12-13,17-18,20H2,1-2H3
• InChIKey: YMUDDIJOQXBAOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-(2-phenyl-1-{1-[3-(1H-pyrazol-1-yl)benzoyl]piperidin-4-yl}ethyl)furan-3-carboxamide
• IUPAC传统名: N,2-dimethyl-N-(2-phenyl-1-{1-[3-(pyrazol-1-yl)benzoyl]piperidin-4-yl}ethyl)furan-3-carboxamide
• 别名: N,2-dimethyl-N-(2-phenyl-1-{1-[3-(1H-pyrazol-1-yl)benzoyl]-4-piperidinyl}ethyl)-3-furamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.3381834
• LogD (pH = 7.4): 4.33824
• Log P: 4.3382406
• 摩尔折射率: 145.2032 cm^3
• 极化性: 54.89602 Å^3
• 极化表面积: 71.58 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: 5
• 质子供体: 0
• Log P: 3.78
• LOG S: -5.65
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 7