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

• ChemBase编号: 657877
• 分子式: C26H29FN4O2
• 平均质量: 448.5324632
• 单一同位素质量: 448.22745441
• SMILES: N1(C(=O)/C=C/c2cc(F)ccc2)CCC(Oc2cc(CN(Cc3ncc[nH]3)C)ccc2)CC1
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1cccc(c1)OC1CCN(CC1)C(=O)/C=C/c1cccc(c1)F
• InChI: InChI=1S/C26H29FN4O2/c1-30(19-25-28-12-13-29-25)18-21-5-3-7-24(17-21)33-23-10-14-31(15-11-23)26(32)9-8-20-4-2-6-22(27)16-20/h2-9,12-13,16-17,23H,10-11,14-15,18-19H2,1H3,(H,28,29)/b9-8+
• InChIKey: UREQGBGERNQJQI-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(3-fluorophenyl)-1-[4-(3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenoxy)piperidin-1-yl]prop-2-en-1-one
• IUPAC传统名: (2E)-3-(3-fluorophenyl)-1-[4-(3-{[(1H-imidazol-2-ylmethyl)(methyl)amino]methyl}phenoxy)piperidin-1-yl]prop-2-en-1-one
• 别名: 1-[3-({1-[(2E)-3-(3-fluorophenyl)-2-propenoyl]-4-piperidinyl}oxy)phenyl]-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 12.618473
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0884068
• LogD (pH = 7.4): 3.1098628
• Log P: 3.1919754
• 摩尔折射率: 128.3132 cm^3
• 极化性: 48.746704 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -5.18
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8