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

• ChemBase编号: 836226
• 分子式: C26H33FN2O4
• 平均质量: 456.5496232
• 单一同位素质量: 456.24243577
• SMILES: N1(C(=O)Cc2cc(OC)ccc2)CCC(C(N(C(=O)COC)C)Cc2ccc(F)cc2)CC1
• Canonical SMILES: COCC(=O)N(C(C1CCN(CC1)C(=O)Cc1cccc(c1)OC)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C26H33FN2O4/c1-28(26(31)18-32-2)24(16-19-7-9-22(27)10-8-19)21-11-13-29(14-12-21)25(30)17-20-5-4-6-23(15-20)33-3/h4-10,15,21,24H,11-14,16-18H2,1-3H3
• InChIKey: URNTVVYNTVUVLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)-1-{1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl}ethyl]-2-methoxy-N-methylacetamide
• IUPAC传统名: N-[2-(4-fluorophenyl)-1-{1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl}ethyl]-2-methoxy-N-methylacetamide
• 别名: N-(2-(4-fluorophenyl)-1-{1-[(3-methoxyphenyl)acetyl]-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): 2.8495154
• LogD (pH = 7.4): 2.8495154
• Log P: 2.8495154
• 摩尔折射率: 125.6923 cm^3
• 极化性: 48.42671 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.34
• LOG S: -3.72
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7