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

• ChemBase编号: 394522
• 分子式: C28H33FN4O
• 平均质量: 460.5862232
• 单一同位素质量: 460.26383992
• SMILES: N1(c2ccc(CC(=O)NCCc3cc(F)ccc3)cc2)CCC(N(Cc2ncccc2)C)CC1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)N(Cc1ccccn1)C)NCCc1cccc(c1)F
• InChI: InChI=1S/C28H33FN4O/c1-32(21-25-7-2-3-15-30-25)26-13-17-33(18-14-26)27-10-8-23(9-11-27)20-28(34)31-16-12-22-5-4-6-24(29)19-22/h2-11,15,19,26H,12-14,16-18,20-21H2,1H3,(H,31,34)
• InChIKey: LGENLUWMWCRLIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 9
• 质子受体: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -6.21
• 极化表面积: 48.47 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.192434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3605142
• LogD (pH = 7.4): 3.1372147
• Log P: 3.9066863
• 摩尔折射率: 135.4817 cm^3
• 极化性: 51.66772 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 9