N-[2-(2-fluorophenyl)-1-{1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl}ethyl]-N-methyl-3-(methylsulfanyl)propanamide

• ChemBase编号: 332394
• 分子式: C26H35FN2O3S
• 平均质量: 474.6311032
• 单一同位素质量: 474.23524221
• SMILES: N(C(Cc1c(F)cccc1)C1CCN(Cc2c(c(OC)ccc2)O)CC1)(C(=O)CCSC)C
• Canonical SMILES: CSCCC(=O)N(C(C1CCN(CC1)Cc1cccc(c1O)OC)Cc1ccccc1F)C
• InChI: InChI=1S/C26H35FN2O3S/c1-28(25(30)13-16-33-3)23(17-20-7-4-5-9-22(20)27)19-11-14-29(15-12-19)18-21-8-6-10-24(32-2)26(21)31/h4-10,19,23,31H,11-18H2,1-3H3
• InChIKey: OAHFEPAOKAFZLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-1-{1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl}ethyl]-N-methyl-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-1-{1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl}ethyl]-N-methyl-3-(methylsulfanyl)propanamide
• 别名: N-{2-(2-fluorophenyl)-1-[1-(2-hydroxy-3-methoxybenzyl)-4-piperidinyl]ethyl}-N-methyl-3-(methylthio)propanamide

理论计算性质

JChem

• Acid pKa: 8.589317
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2638227
• LogD (pH = 7.4): 2.8626263
• Log P: 3.859284
• 摩尔折射率: 133.9205 cm^3
• 极化性: 51.700512 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.99
• LOG S: -4.63
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8