1-[(2-fluorophenyl)methyl]-N-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperidin-3-amine

• ChemBase编号: 783949
• 分子式: C23H28FN5O
• 平均质量: 409.4997232
• 单一同位素质量: 409.22778876
• SMILES: n1cnn(c1)Cc1c(ccc(c1)CNC1CN(Cc2c(F)cccc2)CCC1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CNC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C23H28FN5O/c1-30-23-9-8-18(11-20(23)14-29-17-25-16-27-29)12-26-21-6-4-10-28(15-21)13-19-5-2-3-7-22(19)24/h2-3,5,7-9,11,16-17,21,26H,4,6,10,12-15H2,1H3
• InChIKey: YAOPMKKVUUVRBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-{[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperidin-3-amine
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-{[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl}piperidin-3-amine
• 别名: 1-(2-fluorobenzyl)-N-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2932445
• LogD (pH = 7.4): 1.161362
• Log P: 3.191121
• 摩尔折射率: 128.5186 cm^3
• 极化性: 44.578423 Å^3
• 极化表面积: 55.21 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: 6
• 质子供体: 1
• Log P: 3.63
• LOG S: -3.36
• 极化表面积: 55.21 Å^2
• 可自由旋转的化学键: 7