N-benzyl-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-methylpiperidin-3-amine

• ChemBase编号: 476327
• 分子式: C20H30N4
• 平均质量: 326.479
• 单一同位素质量: 326.24704698
• SMILES: c1(c(nn(c1)CC)C)CN1CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCCC(C1)N(Cc1ccccc1)C)C
• InChI: InChI=1S/C20H30N4/c1-4-24-15-19(17(2)21-24)14-23-12-8-11-20(16-23)22(3)13-18-9-6-5-7-10-18/h5-7,9-10,15,20H,4,8,11-14,16H2,1-3H3
• InChIKey: BFJLMODQZHEUNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-methylpiperidin-3-amine
• IUPAC传统名: N-benzyl-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpiperidin-3-amine
• 别名: N-benzyl-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-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): -0.4771965
• LogD (pH = 7.4): 0.9918716
• Log P: 3.039363
• 摩尔折射率: 112.6871 cm^3
• 极化性: 39.18176 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: 3.6
• LOG S: -2.1
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5