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

• ChemBase编号: 603946
• 分子式: C27H29FN2O3
• 平均质量: 448.5291632
• 单一同位素质量: 448.21622102
• SMILES: N1(C(=O)/C=C/c2cc(F)ccc2)CCC(Oc2cc(CN(Cc3cocc3)C)ccc2)CC1
• Canonical SMILES: CN(Cc1cocc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)/C=C/c1cccc(c1)F
• InChI: InChI=1S/C27H29FN2O3/c1-29(19-23-12-15-32-20-23)18-22-5-3-7-26(17-22)33-25-10-13-30(14-11-25)27(31)9-8-21-4-2-6-24(28)16-21/h2-9,12,15-17,20,25H,10-11,13-14,18-19H2,1H3/b9-8+
• InChIKey: OZRCUQQBOGGOGN-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(3-fluorophenyl)-1-[4-(3-{[(furan-3-ylmethyl)(methyl)amino]methyl}phenoxy)piperidin-1-yl]prop-2-en-1-one
• IUPAC传统名: (2E)-3-(3-fluorophenyl)-1-[4-(3-{[(furan-3-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-(3-furylmethyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0885882
• LogD (pH = 7.4): 3.822153
• Log P: 4.3775244
• 摩尔折射率: 128.5448 cm^3
• 极化性: 48.794025 Å^3
• 极化表面积: 45.92 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: 0
• Log P: 4.16
• LOG S: -4.78
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 8