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

• ChemBase编号: 390555
• 分子式: C27H29FN2O2S
• 平均质量: 464.5947632
• 单一同位素质量: 464.1933774
• SMILES: N1(C(=O)/C=C/c2cc(F)ccc2)CCC(Oc2cc(CN(Cc3cscc3)C)ccc2)CC1
• Canonical SMILES: CN(Cc1cscc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)/C=C/c1cccc(c1)F
• InChI: InChI=1S/C27H29FN2O2S/c1-29(19-23-12-15-33-20-23)18-22-5-3-7-26(17-22)32-25-10-13-30(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: GWECOEBXMHYMQH-CMDGGOBGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4423215
• LogD (pH = 7.4): 4.215086
• Log P: 5.0177207
• 摩尔折射率: 133.1372 cm^3
• 极化性: 50.579155 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.63
• LOG S: -5.87
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8