N-(1-{1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N,2-dimethylfuran-3-carboxamide

• ChemBase编号: 500118
• 分子式: C26H33FN4O2
• 平均质量: 452.5642232
• 单一同位素质量: 452.25875454
• SMILES: c1(C(=O)N(C(Cc2c(F)cccc2)C2CCN(Cc3c(nn(c3)C)C)CC2)C)c(occ1)C
• Canonical SMILES: Cn1cc(c(n1)C)CN1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1F
• InChI: InChI=1S/C26H33FN4O2/c1-18-22(16-29(3)28-18)17-31-12-9-20(10-13-31)25(15-21-7-5-6-8-24(21)27)30(4)26(32)23-11-14-33-19(23)2/h5-8,11,14,16,20,25H,9-10,12-13,15,17H2,1-4H3
• InChIKey: JSYSOTPHJVPMGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.87477
• LogD (pH = 7.4): 2.6463335
• Log P: 3.5977585
• 摩尔折射率: 140.2237 cm^3
• 极化性: 48.34414 Å^3
• 极化表面积: 54.51 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: 3.1
• LOG S: -4.21
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 7