N-(1-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,2-dimethylfuran-3-carboxamide

• ChemBase编号: 396271
• 分子式: C28H33FN2O3
• 平均质量: 464.5716232
• 单一同位素质量: 464.24752115
• SMILES: c1(C(=O)N(C(C2CCN(Cc3c(ccc(c3)OC)F)CC2)Cc2ccccc2)C)c(occ1)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1)F
• InChI: InChI=1S/C28H33FN2O3/c1-20-25(13-16-34-20)28(32)30(2)27(17-21-7-5-4-6-8-21)22-11-14-31(15-12-22)19-23-18-24(33-3)9-10-26(23)29/h4-10,13,16,18,22,27H,11-12,14-15,17,19H2,1-3H3
• InChIKey: VBEHNNQJVGSNMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,2-dimethylfuran-3-carboxamide
• IUPAC传统名: N-(1-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,2-dimethylfuran-3-carboxamide
• 别名: N-{1-[1-(2-fluoro-5-methoxybenzyl)-4-piperidinyl]-2-phenylethyl}-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): 2.6802793
• LogD (pH = 7.4): 4.391202
• Log P: 4.880857
• 摩尔折射率: 133.192 cm^3
• 极化性: 50.520008 Å^3
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.82
• LOG S: -4.33
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 7