N-[2-(3-fluorophenyl)ethyl]-2-(4-{4-[(1-methoxypropan-2-yl)amino]piperidin-1-yl}phenyl)acetamide

• ChemBase编号: 615567
• 分子式: C25H34FN3O2
• 平均质量: 427.5547632
• 单一同位素质量: 427.26350556
• SMILES: N1(c2ccc(CC(=O)NCCc3cc(F)ccc3)cc2)CCC(NC(COC)C)CC1
• Canonical SMILES: COCC(NC1CCN(CC1)c1ccc(cc1)CC(=O)NCCc1cccc(c1)F)C
• InChI: InChI=1S/C25H34FN3O2/c1-19(18-31-2)28-23-11-14-29(15-12-23)24-8-6-21(7-9-24)17-25(30)27-13-10-20-4-3-5-22(26)16-20/h3-9,16,19,23,28H,10-15,17-18H2,1-2H3,(H,27,30)
• InChIKey: SOFFQVLMYUUKAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-fluorophenyl)ethyl]-2-(4-{4-[(1-methoxypropan-2-yl)amino]piperidin-1-yl}phenyl)acetamide
• IUPAC传统名: N-[2-(3-fluorophenyl)ethyl]-2-(4-{4-[(1-methoxypropan-2-yl)amino]piperidin-1-yl}phenyl)acetamide
• 别名: N-[2-(3-fluorophenyl)ethyl]-2-(4-{4-[(2-methoxy-1-methylethyl)amino]-1-piperidinyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.192436
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.08759968
• LogD (pH = 7.4): 0.94222087
• Log P: 3.3049655
• 摩尔折射率: 123.7158 cm^3
• 极化性: 47.34639 Å^3
• 极化表面积: 53.6 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: 3
• 质子供体: 2
• Log P: 2.91
• LOG S: -5.47
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 9