N-[2-(4-fluorophenyl)-1-{1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl}ethyl]-2-methoxy-N-methylacetamide

• ChemBase编号: 364370
• 分子式: C27H35FN2O4
• 平均质量: 470.5762032
• 单一同位素质量: 470.25808583
• SMILES: N1(C(=O)CCc2c(OC)cccc2)CCC(C(N(C(=O)COC)C)Cc2ccc(F)cc2)CC1
• Canonical SMILES: COCC(=O)N(C(C1CCN(CC1)C(=O)CCc1ccccc1OC)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C27H35FN2O4/c1-29(27(32)19-33-2)24(18-20-8-11-23(28)12-9-20)21-14-16-30(17-15-21)26(31)13-10-22-6-4-5-7-25(22)34-3/h4-9,11-12,21,24H,10,13-19H2,1-3H3
• InChIKey: XFCVXQBJJPDHJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-1-{1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl}ethyl]-2-methoxy-N-methylacetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-1-{1-[3-(2-methoxyphenyl)propanoyl]piperidin-4-yl}ethyl]-2-methoxy-N-methylacetamide
• 别名: N-(2-(4-fluorophenyl)-1-{1-[3-(2-methoxyphenyl)propanoyl]-4-piperidinyl}ethyl)-2-methoxy-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 19.831573
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2940838
• LogD (pH = 7.4): 3.294084
• Log P: 3.294084
• 摩尔折射率: 130.2933 cm^3
• 极化性: 50.265564 Å^3
• 极化表面积: 59.08 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: 0
• Log P: 2.7
• LOG S: -3.29
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8