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

• ChemBase编号: 332240
• 分子式: C20H30N4
• 平均质量: 326.479
• 单一同位素质量: 326.24704698
• SMILES: c1(cn(nc1)CC)CN1CC(N(CCc2ccccc2)C)CCC1
• Canonical SMILES: CCn1ncc(c1)CN1CCCC(C1)N(CCc1ccccc1)C
• InChI: InChI=1S/C20H30N4/c1-3-24-16-19(14-21-24)15-23-12-7-10-20(17-23)22(2)13-11-18-8-5-4-6-9-18/h4-6,8-9,14,16,20H,3,7,10-13,15,17H2,1-2H3
• InChIKey: OIJBNFBAOJMNJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• IUPAC传统名: 1-[(1-ethylpyrazol-4-yl)methyl]-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• 别名: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methyl-N-(2-phenylethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3306667
• LogD (pH = 7.4): 0.96063
• Log P: 3.196654
• 摩尔折射率: 112.8506 cm^3
• 极化性: 39.18792 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 3.61
• LOG S: -2.5
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6