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

• ChemBase编号: 324615
• 分子式: C30H30FN3O2S
• 平均质量: 515.6415032
• 单一同位素质量: 515.20427644
• SMILES: C(=O)(N1CCC(Oc2cc(CN(Cc3ncsc3)C)ccc2)CC1)c1cc(c2ccc(cc2)F)ccc1
• Canonical SMILES: CN(Cc1cscn1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C30H30FN3O2S/c1-33(19-27-20-37-21-32-27)18-22-4-2-7-29(16-22)36-28-12-14-34(15-13-28)30(35)25-6-3-5-24(17-25)23-8-10-26(31)11-9-23/h2-11,16-17,20-21,28H,12-15,18-19H2,1H3
• InChIKey: KWKZSFVVDPXWSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-({1-[3-(4-fluorophenyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}(methyl)(1,3-thiazol-4-ylmethyl)amine
• IUPAC传统名: {[3-({1-[3-(4-fluorophenyl)benzoyl]piperidin-4-yl}oxy)phenyl]methyl}(methyl)(1,3-thiazol-4-ylmethyl)amine
• 别名: 1-[3-({1-[(4'-fluoro-3-biphenylyl)carbonyl]-4-piperidinyl}oxy)phenyl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.074438
• LogD (pH = 7.4): 5.067399
• Log P: 5.119511
• 摩尔折射率: 146.1081 cm^3
• 极化性: 56.914677 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 4.14
• LOG S: -6.24
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8