N-(1-{1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N,2-dimethylfuran-3-carboxamide

• ChemBase编号: 589681
• 分子式: C29H35FN2O4
• 平均质量: 494.5976032
• 单一同位素质量: 494.25808583
• SMILES: c1(C(=O)N(C(Cc2c(F)cccc2)C2CCN(Cc3cc(cc(c3)OC)OC)CC2)C)c(occ1)C
• Canonical SMILES: COc1cc(CN2CCC(CC2)C(N(C(=O)c2ccoc2C)C)Cc2ccccc2F)cc(c1)OC
• InChI: InChI=1S/C29H35FN2O4/c1-20-26(11-14-36-20)29(33)31(2)28(17-23-7-5-6-8-27(23)30)22-9-12-32(13-10-22)19-21-15-24(34-3)18-25(16-21)35-4/h5-8,11,14-16,18,22,28H,9-10,12-13,17,19H2,1-4H3
• InChIKey: DVEZDRQBENUWOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N,2-dimethylfuran-3-carboxamide
• IUPAC传统名: N-(1-{1-[(3,5-dimethoxyphenyl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N,2-dimethylfuran-3-carboxamide
• 别名: N-[1-[1-(3,5-dimethoxybenzyl)-4-piperidinyl]-2-(2-fluorophenyl)ethyl]-N,2-dimethyl-3-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1197927
• LogD (pH = 7.4): 3.8935075
• Log P: 4.723186
• 摩尔折射率: 139.6552 cm^3
• 极化性: 53.045605 Å^3
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.77
• LOG S: -4.27
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 7