(2E)-3-(3-fluorophenyl)-1-{4-[3-({methyl[2-(1H-1,2,4-triazol-1-yl)ethyl]amino}methyl)phenoxy]piperidin-1-yl}prop-2-en-1-one

• ChemBase编号: 458193
• 分子式: C26H30FN5O2
• 平均质量: 463.5471032
• 单一同位素质量: 463.23835345
• SMILES: N1(C(=O)/C=C/c2cc(F)ccc2)CCC(Oc2cc(CN(CCn3ncnc3)C)ccc2)CC1
• Canonical SMILES: CN(Cc1cccc(c1)OC1CCN(CC1)C(=O)/C=C/c1cccc(c1)F)CCn1cncn1
• InChI: InChI=1S/C26H30FN5O2/c1-30(14-15-32-20-28-19-29-32)18-22-5-3-7-25(17-22)34-24-10-12-31(13-11-24)26(33)9-8-21-4-2-6-23(27)16-21/h2-9,16-17,19-20,24H,10-15,18H2,1H3/b9-8+
• InChIKey: DGNFJFWKZYELSA-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(3-fluorophenyl)-1-{4-[3-({methyl[2-(1H-1,2,4-triazol-1-yl)ethyl]amino}methyl)phenoxy]piperidin-1-yl}prop-2-en-1-one
• IUPAC传统名: (2E)-3-(3-fluorophenyl)-1-{4-[3-({methyl[2-(1,2,4-triazol-1-yl)ethyl]amino}methyl)phenoxy]piperidin-1-yl}prop-2-en-1-one
• 别名: N-[3-({1-[(2E)-3-(3-fluorophenyl)-2-propenoyl]-4-piperidinyl}oxy)benzyl]-N-methyl-2-(1H-1,2,4-triazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4573587
• LogD (pH = 7.4): 2.2310493
• Log P: 3.055867
• 摩尔折射率: 143.5853 cm^3
• 极化性: 49.62772 Å^3
• 极化表面积: 63.49 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: 6
• 质子供体: 0
• Log P: 3.46
• LOG S: -4.48
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 9