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

• ChemBase编号: 698175
• 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(Cc3c(c(OC)ccc3)OC)CC2)C)c(occ1)C
• Canonical SMILES: COc1cccc(c1OC)CN1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1F
• InChI: InChI=1S/C29H35FN2O4/c1-20-24(14-17-36-20)29(33)31(2)26(18-22-8-5-6-10-25(22)30)21-12-15-32(16-13-21)19-23-9-7-11-27(34-3)28(23)35-4/h5-11,14,17,21,26H,12-13,15-16,18-19H2,1-4H3
• InChIKey: RNZFVXWKUQLOJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N,2-dimethylfuran-3-carboxamide
• IUPAC传统名: N-(1-{1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl}-2-(2-fluorophenyl)ethyl)-N,2-dimethylfuran-3-carboxamide
• 别名: N-[1-[1-(2,3-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): 2.2220786
• LogD (pH = 7.4): 3.9897597
• Log P: 4.723186
• 摩尔折射率: 139.6552 cm^3
• 极化性: 53.047306 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: 4.42
• LOG S: -4.27
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 7