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

• ChemBase编号: 553552
• 分子式: C17H33N5
• 平均质量: 307.47742
• 单一同位素质量: 307.27359608
• SMILES: c1(c(nn(c1)CC)C)CN1CC(N(CCN(C)C)C)CCC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCCC(C1)N(CCN(C)C)C)C
• InChI: InChI=1S/C17H33N5/c1-6-22-13-16(15(2)18-22)12-21-9-7-8-17(14-21)20(5)11-10-19(3)4/h13,17H,6-12,14H2,1-5H3
• InChIKey: ZFOAYXIPFVXGOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-methylpiperidin-3-amine
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-methylpiperidin-3-amine
• 别名: N-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}-N,N',N'-trimethyl-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.5014634
• LogD (pH = 7.4): -1.5913122
• Log P: 1.3335344
• 摩尔折射率: 106.0936 cm^3
• 极化性: 36.618896 Å^3
• 极化表面积: 27.54 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: 5
• 质子供体: 0
• Log P: 2.28
• LOG S: 0.12
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 5