[(1-benzylpiperidin-4-yl)methyl][(2-ethylpyrimidin-5-yl)methyl]methylamine

• ChemBase编号: 343171
• 分子式: C21H30N4
• 平均质量: 338.4897
• 单一同位素质量: 338.24704698
• SMILES: N1(Cc2ccccc2)CCC(CN(Cc2cnc(nc2)CC)C)CC1
• Canonical SMILES: CCc1ncc(cn1)CN(CC1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C21H30N4/c1-3-21-22-13-20(14-23-21)16-24(2)15-19-9-11-25(12-10-19)17-18-7-5-4-6-8-18/h4-8,13-14,19H,3,9-12,15-17H2,1-2H3
• InChIKey: WAVACKKESPUFOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-benzylpiperidin-4-yl)methyl][(2-ethylpyrimidin-5-yl)methyl]methylamine
• IUPAC传统名: [(1-benzylpiperidin-4-yl)methyl][(2-ethylpyrimidin-5-yl)methyl]methylamine
• 别名: 1-(1-benzylpiperidin-4-yl)-N-[(2-ethylpyrimidin-5-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8435566
• LogD (pH = 7.4): 0.43583092
• Log P: 3.323962
• 摩尔折射率: 105.398 cm^3
• 极化性: 40.67549 Å^3
• 极化表面积: 32.26 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: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -2.83
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 7