N-[2-(2-fluorophenyl)-1-[1-(quinolin-7-ylmethyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide

• ChemBase编号: 723421
• 分子式: C30H32FN3O2
• 平均质量: 485.5923832
• 单一同位素质量: 485.2478555
• SMILES: c1(C(=O)N(C(Cc2c(F)cccc2)C2CCN(Cc3cc4ncccc4cc3)CC2)C)c(occ1)C
• Canonical SMILES: Fc1ccccc1CC(N(C(=O)c1ccoc1C)C)C1CCN(CC1)Cc1ccc2c(c1)nccc2
• InChI: InChI=1S/C30H32FN3O2/c1-21-26(13-17-36-21)30(35)33(2)29(19-25-6-3-4-8-27(25)31)24-11-15-34(16-12-24)20-22-9-10-23-7-5-14-32-28(23)18-22/h3-10,13-14,17-18,24,29H,11-12,15-16,19-20H2,1-2H3
• InChIKey: XYCLICWXSZUOTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-1-[1-(quinolin-7-ylmethyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-1-[1-(quinolin-7-ylmethyl)piperidin-4-yl]ethyl]-N,2-dimethylfuran-3-carboxamide
• 别名: N-{2-(2-fluorophenyl)-1-[1-(7-quinolinylmethyl)-4-piperidinyl]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): 2.1275227
• LogD (pH = 7.4): 3.8141801
• Log P: 5.196183
• 摩尔折射率: 140.6501 cm^3
• 极化性: 54.619297 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.65
• LOG S: -5.22
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 7