N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(2-fluorophenyl)methyl]-N-methylpiperidin-3-amine

• ChemBase编号: 752496
• 分子式: C19H26ClFN4
• 平均质量: 364.8879432
• 单一同位素质量: 364.18300275
• SMILES: c1(c(n(nc1C)C)Cl)CN(C1CN(Cc2c(F)cccc2)CCC1)C
• Canonical SMILES: CN(C1CCCN(C1)Cc1ccccc1F)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C19H26ClFN4/c1-14-17(19(20)24(3)22-14)13-23(2)16-8-6-10-25(12-16)11-15-7-4-5-9-18(15)21/h4-5,7,9,16H,6,8,10-13H2,1-3H3
• InChIKey: JXCNRWBUVIOABZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(2-fluorophenyl)methyl]-N-methylpiperidin-3-amine
• IUPAC传统名: N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-[(2-fluorophenyl)methyl]-N-methylpiperidin-3-amine
• 别名: N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-fluorobenzyl)-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.49649987
• LogD (pH = 7.4): 2.2910311
• Log P: 3.1443121
• 摩尔折射率: 112.9608 cm^3
• 极化性: 38.864178 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.14
• LOG S: -2.69
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5