{[3-({1-[4-(3-fluorophenyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}(methyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 579658
• 分子式: C31H31FN2O2S
• 平均质量: 514.6534432
• 单一同位素质量: 514.20902746
• SMILES: C(=O)(N1CCC(Oc2cc(CN(Cc3cscc3)C)ccc2)CC1)c1ccc(c2cc(F)ccc2)cc1
• Canonical SMILES: CN(Cc1cscc1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C31H31FN2O2S/c1-33(21-24-14-17-37-22-24)20-23-4-2-7-30(18-23)36-29-12-15-34(16-13-29)31(35)26-10-8-25(9-11-26)27-5-3-6-28(32)19-27/h2-11,14,17-19,22,29H,12-13,15-16,20-21H2,1H3
• InChIKey: ZZJKJGRMRDMFCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-({1-[4-(3-fluorophenyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}(methyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: {[3-({1-[4-(3-fluorophenyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}(methyl)(thiophen-3-ylmethyl)amine
• 别名: 1-[3-({1-[(3'-fluoro-4-biphenylyl)carbonyl]-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): 3.58429
• LogD (pH = 7.4): 5.3570538
• Log P: 6.1596885
• 摩尔折射率: 148.5277 cm^3
• 极化性: 57.801243 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: 5.44
• LOG S: -7.14
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8