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

• ChemBase编号: 635020
• 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(Cc3sccc3)C)ccc2)CC1
• Canonical SMILES: CN(Cc1cccs1)Cc1cccc(c1)OC1CCN(CC1)C(=O)/C=C/c1cccc(c1)F
• InChI: InChI=1S/C27H29FN2O2S/c1-29(20-26-9-4-16-33-26)19-22-6-3-8-25(18-22)32-24-12-14-30(15-13-24)27(31)11-10-21-5-2-7-23(28)17-21/h2-11,16-18,24H,12-15,19-20H2,1H3/b11-10+
• InChIKey: DLGXMNQTIRFRSE-ZHACJKMWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(3-fluorophenyl)-1-[4-(3-{[methyl(thiophen-2-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-2-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-(2-thienylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3859568
• LogD (pH = 7.4): 4.154018
• Log P: 5.1501603
• 摩尔折射率: 132.9213 cm^3
• 极化性: 50.5818 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: -5.89
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8