3-(3-fluoro-4-methoxybenzoyl)-1-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperidine

• ChemBase编号: 357128
• 分子式: C24H27FN4O3
• 平均质量: 438.4945832
• 单一同位素质量: 438.20671896
• SMILES: n1cnn(c1)Cc1c(ccc(c1)CN1CC(C(=O)c2cc(c(cc2)OC)F)CCC1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CN1CCCC(C1)C(=O)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C24H27FN4O3/c1-31-22-7-5-17(10-20(22)14-29-16-26-15-27-29)12-28-9-3-4-19(13-28)24(30)18-6-8-23(32-2)21(25)11-18/h5-8,10-11,15-16,19H,3-4,9,12-14H2,1-2H3
• InChIKey: ADYKQLXREFYNAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluoro-4-methoxybenzoyl)-1-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperidine
• IUPAC传统名: 3-(3-fluoro-4-methoxybenzoyl)-1-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperidine
• 别名: (3-fluoro-4-methoxyphenyl){1-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.454533
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9408847
• LogD (pH = 7.4): 2.665293
• Log P: 3.1910727
• 摩尔折射率: 132.4786 cm^3
• 极化性: 45.65096 Å^3
• 极化表面积: 69.48 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: 7
• 质子供体: 0
• Log P: 3.63
• LOG S: -3.24
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 6