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

• ChemBase编号: 415970
• 分子式: C21H33N5
• 平均质量: 355.52022
• 单一同位素质量: 355.27359608
• SMILES: c1(c(nn(c1)CCC)C)CN1CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCCn1nc(c(c1)CN1CCCC(C1)N(Cc1ccncc1)CC)C
• InChI: InChI=1S/C21H33N5/c1-4-12-26-16-20(18(3)23-26)15-24-13-6-7-21(17-24)25(5-2)14-19-8-10-22-11-9-19/h8-11,16,21H,4-7,12-15,17H2,1-3H3
• InChIKey: NBRHBFKUGOFMRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7421756
• LogD (pH = 7.4): 0.8532203
• Log P: 2.701021
• 摩尔折射率: 119.8028 cm^3
• 极化性: 41.94858 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.16
• LOG S: -2.06
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5