N-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-N-(3-methoxypropyl)-1-methylpiperidin-4-amine

• ChemBase编号: 391392
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: c1(c(n(nc1)C)C1CC1)CN(C1CCN(CC1)C)CCCOC
• Canonical SMILES: COCCCN(C1CCN(CC1)C)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C18H32N4O/c1-20-10-7-17(8-11-20)22(9-4-12-23-3)14-16-13-19-21(2)18(16)15-5-6-15/h13,15,17H,4-12,14H2,1-3H3
• InChIKey: BZNIAJPAHSHBSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-N-(3-methoxypropyl)-1-methylpiperidin-4-amine
• IUPAC传统名: N-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-N-(3-methoxypropyl)-1-methylpiperidin-4-amine
• 别名: N-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-N-(3-methoxypropyl)-1-methyl-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.8618617
• LogD (pH = 7.4): -1.3144983
• Log P: 1.0056237
• 摩尔折射率: 107.2072 cm^3
• 极化性: 36.884083 Å^3
• 极化表面积: 33.53 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: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -2.07
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8