1-[(2-fluorophenyl)methyl]-N-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-N-methylpiperidin-3-amine

• ChemBase编号: 832108
• 分子式: C25H31FN4O
• 平均质量: 422.5382432
• 单一同位素质量: 422.24818985
• SMILES: c1(Cn2nccc2)c(ccc(c1)CN(C1CN(Cc2c(F)cccc2)CCC1)C)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C25H31FN4O/c1-28(23-8-5-13-29(19-23)17-21-7-3-4-9-24(21)26)16-20-10-11-25(31-2)22(15-20)18-30-14-6-12-27-30/h3-4,6-7,9-12,14-15,23H,5,8,13,16-19H2,1-2H3
• InChIKey: FHZOYSNBQPKFCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8528566
• LogD (pH = 7.4): 2.3862228
• Log P: 4.260689
• 摩尔折射率: 134.6392 cm^3
• 极化性: 47.303173 Å^3
• 极化表面积: 33.53 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: 5
• 质子供体: 0
• Log P: 4.68
• LOG S: -3.26
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7