N-(1-{1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylpyridine-3-carboxamide

• ChemBase编号: 506032
• 分子式: C29H32FN3O3
• 平均质量: 489.5810832
• 单一同位素质量: 489.24277012
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)Cc2ccc(F)cc2)CC1)C)c1cnccc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1cccnc1)C)C1CCN(CC1)C(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C29H32FN3O3/c1-32(29(35)24-6-4-14-31-20-24)27(18-22-5-3-7-26(17-22)36-2)23-12-15-33(16-13-23)28(34)19-21-8-10-25(30)11-9-21/h3-11,14,17,20,23,27H,12-13,15-16,18-19H2,1-2H3
• InChIKey: CDVXSCXHFLCDNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-(1-{1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylpyridine-3-carboxamide
• 别名: N-[1-{1-[(4-fluorophenyl)acetyl]-4-piperidinyl}-2-(3-methoxyphenyl)ethyl]-N-methylnicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.655195
• LogD (pH = 7.4): 3.6600761
• Log P: 3.6601388
• 摩尔折射率: 137.7525 cm^3
• 极化性: 52.51778 Å^3
• 极化表面积: 62.74 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: 4.46
• LOG S: -4.63
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7