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

• ChemBase编号: 411670
• 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)c3cn(nc3)c3ccccc3)CC2)Cc2ccccc2)C)c(occ1)C
• Canonical SMILES: O=C(c1cnn(c1)c1ccccc1)N1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1
• InChI: InChI=1S/C30H32N4O3/c1-22-27(15-18-37-22)30(36)32(2)28(19-23-9-5-3-6-10-23)24-13-16-33(17-14-24)29(35)25-20-31-34(21-25)26-11-7-4-8-12-26/h3-12,15,18,20-21,24,28H,13-14,16-17,19H2,1-2H3
• InChIKey: WNPZJQDULFDCTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-{2-phenyl-1-[1-(1-phenyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]ethyl}furan-3-carboxamide
• IUPAC传统名: N,2-dimethyl-N-{2-phenyl-1-[1-(1-phenylpyrazole-4-carbonyl)piperidin-4-yl]ethyl}furan-3-carboxamide
• 别名: N,2-dimethyl-N-(2-phenyl-1-{1-[(1-phenyl-1H-pyrazol-4-yl)carbonyl]-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): 4.3382354
• LogD (pH = 7.4): 4.3382406
• Log P: 4.3382406
• 摩尔折射率: 145.2032 cm^3
• 极化性: 54.901127 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: 3.82
• LOG S: -6.33
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 7