1-(6-methoxypyrimidin-4-yl)-N-methyl-N-(2-phenylethyl)piperidin-3-amine

• ChemBase编号: 721684
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(N2CC(N(CCc3ccccc3)C)CCC2)cc(ncn1)OC
• Canonical SMILES: COc1ncnc(c1)N1CCCC(C1)N(CCc1ccccc1)C
• InChI: InChI=1S/C19H26N4O/c1-22(12-10-16-7-4-3-5-8-16)17-9-6-11-23(14-17)18-13-19(24-2)21-15-20-18/h3-5,7-8,13,15,17H,6,9-12,14H2,1-2H3
• InChIKey: FMXBTBDNWHBSPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methoxypyrimidin-4-yl)-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• IUPAC传统名: 1-(6-methoxypyrimidin-4-yl)-N-methyl-N-(2-phenylethyl)piperidin-3-amine
• 别名: 1-(6-methoxy-4-pyrimidinyl)-N-methyl-N-(2-phenylethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.27828822
• LogD (pH = 7.4): 1.6586573
• Log P: 3.6863666
• 摩尔折射率: 98.839 cm^3
• 极化性: 37.2459 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.26
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 6