1-[(2-fluorophenyl)methyl]-N-methyl-N-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine

• ChemBase编号: 861104
• 分子式: C24H29FN4
• 平均质量: 392.5122632
• 单一同位素质量: 392.23762517
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1)CN(C1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C24H29FN4/c1-27(15-21-16-28(2)26-24(21)19-9-4-3-5-10-19)22-12-8-14-29(18-22)17-20-11-6-7-13-23(20)25/h3-7,9-11,13,16,22H,8,12,14-15,17-18H2,1-2H3
• InChIKey: JCCUHWNEAQBIAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-methyl-N-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-methyl-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperidin-3-amine
• 别名: 1-(2-fluorobenzyl)-N-methyl-N-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3077189
• LogD (pH = 7.4): 2.8387775
• Log P: 4.7269626
• 摩尔折射率: 128.3276 cm^3
• 极化性: 46.17976 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.79
• LOG S: -3.42
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6