N-(3-methoxypropyl)-1-methyl-N-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-4-amine

• ChemBase编号: 850686
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: n1c(nccc1CN(C1CCN(CC1)C)CCCOC)C(C)C
• Canonical SMILES: COCCCN(C1CCN(CC1)C)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C18H32N4O/c1-15(2)18-19-9-6-16(20-18)14-22(10-5-13-23-4)17-7-11-21(3)12-8-17/h6,9,15,17H,5,7-8,10-14H2,1-4H3
• InChIKey: DDAWVYBVRFNMAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-methoxypropyl)-1-methyl-N-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}piperidin-4-amine
• IUPAC传统名: N-[(2-isopropylpyrimidin-4-yl)methyl]-N-(3-methoxypropyl)-1-methylpiperidin-4-amine
• 别名: N-[(2-isopropyl-4-pyrimidinyl)methyl]-N-(3-methoxypropyl)-1-methyl-4-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.444564
• LogD (pH = 7.4): 0.06256026
• Log P: 1.8195983
• 摩尔折射率: 95.9286 cm^3
• 极化性: 37.26126 Å^3
• 极化表面积: 41.49 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: 1.41
• LOG S: -1.73
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8