N,2-dimethyl-N-{2-phenyl-1-[1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]ethyl}furan-3-carboxamide

• ChemBase编号: 831109
• 分子式: C30H32N4O3
• 平均质量: 496.60008
• 单一同位素质量: 496.2474409
• SMILES: c1(cc(n[nH]1)c1ccccc1)C(=O)N1CCC(C(N(C(=O)c2c(occ2)C)C)Cc2ccccc2)CC1
• Canonical SMILES: CN(C(=O)c1ccoc1C)C(C1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C30H32N4O3/c1-21-25(15-18-37-21)29(35)33(2)28(19-22-9-5-3-6-10-22)24-13-16-34(17-14-24)30(36)27-20-26(31-32-27)23-11-7-4-8-12-23/h3-12,15,18,20,24,28H,13-14,16-17,19H2,1-2H3,(H,31,32)
• InChIKey: GOHAESZPVSVIMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-{2-phenyl-1-[1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]ethyl}furan-3-carboxamide
• IUPAC传统名: N,2-dimethyl-N-{2-phenyl-1-[1-(5-phenyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]ethyl}furan-3-carboxamide
• 别名: N,2-dimethyl-N-(2-phenyl-1-{1-[(3-phenyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}ethyl)-3-furamide

理论计算性质

JChem

• Acid pKa: 9.377066
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.509608
• LogD (pH = 7.4): 4.50524
• Log P: 4.509683
• 摩尔折射率: 145.1706 cm^3
• 极化性: 55.5866 Å^3
• 极化表面积: 82.44 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: 4
• 质子供体: 1
• Log P: 4.08
• LOG S: -6.19
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 7