N-[(1-benzylpiperidin-4-yl)methyl]-N,4-dimethylpyrimidine-5-carboxamide

• ChemBase编号: 415515
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: C(=O)(c1c(ncnc1)C)N(CC1CCN(Cc2ccccc2)CC1)C
• Canonical SMILES: CN(C(=O)c1cncnc1C)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C20H26N4O/c1-16-19(12-21-15-22-16)20(25)23(2)13-18-8-10-24(11-9-18)14-17-6-4-3-5-7-17/h3-7,12,15,18H,8-11,13-14H2,1-2H3
• InChIKey: ZPYLUMCPOMXZSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzylpiperidin-4-yl)methyl]-N,4-dimethylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(1-benzylpiperidin-4-yl)methyl]-N,4-dimethylpyrimidine-5-carboxamide
• 别名: N-[(1-benzyl-4-piperidinyl)methyl]-N,4-dimethyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5038334
• LogD (pH = 7.4): 0.09521268
• Log P: 1.690978
• 摩尔折射率: 101.0673 cm^3
• 极化性: 38.263187 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.68
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5