1-[(4-chlorophenyl)methyl]-N-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine

• ChemBase编号: 539340
• 分子式: C20H29ClN4
• 平均质量: 360.92406
• 单一同位素质量: 360.20807463
• SMILES: c1(c(nn(c1)CCC)C)CNC1CN(Cc2ccc(Cl)cc2)CCC1
• Canonical SMILES: CCCn1nc(c(c1)CNC1CCCN(C1)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C20H29ClN4/c1-3-10-25-14-18(16(2)23-25)12-22-20-5-4-11-24(15-20)13-17-6-8-19(21)9-7-17/h6-9,14,20,22H,3-5,10-13,15H2,1-2H3
• InChIKey: VANKEYJNTIFONS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperidin-3-amine
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperidin-3-amine
• 别名: 1-(4-chlorobenzyl)-N-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47058684
• LogD (pH = 7.4): 2.1507952
• Log P: 3.782882
• 摩尔折射率: 116.7212 cm^3
• 极化性: 41.009655 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.3
• LOG S: -4.21
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 5