1-{2-[(1-benzylpiperidin-4-yl)amino]ethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 386680
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC1CCN(Cc2ccccc2)CC1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C20H28N4O/c1-16-14-17(2)24(20(25)22-16)13-10-21-19-8-11-23(12-9-19)15-18-6-4-3-5-7-18/h3-7,14,19,21H,8-13,15H2,1-2H3
• InChIKey: JPYGPRYVRUWFJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1-benzylpiperidin-4-yl)amino]ethyl}-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-{2-[(1-benzylpiperidin-4-yl)amino]ethyl}-4,6-dimethylpyrimidin-2-one
• 别名: 1-{2-[(1-benzylpiperidin-4-yl)amino]ethyl}-4,6-dimethylpyrimidin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6318471
• LogD (pH = 7.4): -1.1412429
• Log P: 1.4222933
• 摩尔折射率: 103.0592 cm^3
• 极化性: 39.409252 Å^3
• 极化表面积: 47.94 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: 1
• Log P: 1.67
• LOG S: -3.11
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6