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

• ChemBase编号: 645404
• 分子式: C26H30FN3O2
• 平均质量: 435.5337032
• 单一同位素质量: 435.23220544
• SMILES: N1(c2ccc(CC(=O)NCCc3cc(F)ccc3)cc2)CCC(NCc2occc2)CC1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)NCc1ccco1)NCCc1cccc(c1)F
• InChI: InChI=1S/C26H30FN3O2/c27-22-4-1-3-20(17-22)10-13-28-26(31)18-21-6-8-24(9-7-21)30-14-11-23(12-15-30)29-19-25-5-2-16-32-25/h1-9,16-17,23,29H,10-15,18-19H2,(H,28,31)
• InChIKey: KBUXVSLEVLBGNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.192434
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.91269195
• LogD (pH = 7.4): 2.6003828
• Log P: 3.7200856
• 摩尔折射率: 125.257 cm^3
• 极化性: 47.585682 Å^3
• 极化表面积: 57.51 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: 3
• 质子供体: 2
• Log P: 3.65
• LOG S: -5.81
• 极化表面积: 57.51 Å^2
• 可自由旋转的化学键: 9