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

• ChemBase编号: 444397
• 分子式: C27H37FN2O3S
• 平均质量: 488.6576832
• 单一同位素质量: 488.25089227
• SMILES: N(C(Cc1c(F)cccc1)C1CCN(Cc2cc(c(cc2)O)OCC)CC1)(C(=O)CCSC)C
• Canonical SMILES: CSCCC(=O)N(C(C1CCN(CC1)Cc1ccc(c(c1)OCC)O)Cc1ccccc1F)C
• InChI: InChI=1S/C27H37FN2O3S/c1-4-33-26-17-20(9-10-25(26)31)19-30-14-11-21(12-15-30)24(29(2)27(32)13-16-34-3)18-22-7-5-6-8-23(22)28/h5-10,17,21,24,31H,4,11-16,18-19H2,1-3H3
• InChIKey: WDSOVBCQOSUGAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.924945
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1750512
• LogD (pH = 7.4): 3.9477062
• Log P: 4.686596
• 摩尔折射率: 138.6691 cm^3
• 极化性: 53.540493 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.57
• LOG S: -5.36
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 8