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

• ChemBase编号: 657185
• 分子式: C24H29FN4O
• 平均质量: 408.5116632
• 单一同位素质量: 408.23253979
• SMILES: c1(Cn2nccc2)c(ccc(c1)CNC1CN(Cc2c(F)cccc2)CCC1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CNC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C24H29FN4O/c1-30-24-10-9-19(14-21(24)17-29-13-5-11-27-29)15-26-22-7-4-12-28(18-22)16-20-6-2-3-8-23(20)25/h2-3,5-6,8-11,13-14,22,26H,4,7,12,15-18H2,1H3
• InChIKey: ZKHYBFRIRDPOQM-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}piperidin-3-amine
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}piperidin-3-amine
• 别名: 1-(2-fluorobenzyl)-N-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3924134
• LogD (pH = 7.4): 1.845535
• Log P: 3.8776407
• 摩尔折射率: 129.3445 cm^3
• 极化性: 45.46055 Å^3
• 极化表面积: 42.32 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: 1
• Log P: 4.14
• LOG S: -4.06
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 7