N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,2,6-trimethylpyrimidine-4-carboxamide

• ChemBase编号: 546981
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c1(C(=O)N(CC2CN(CCc3c(OC)cccc3)CCC2)C)nc(nc(c1)C)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)c1cc(C)nc(n1)C)C
• InChI: InChI=1S/C23H32N4O2/c1-17-14-21(25-18(2)24-17)23(28)26(3)15-19-8-7-12-27(16-19)13-11-20-9-5-6-10-22(20)29-4/h5-6,9-10,14,19H,7-8,11-13,15-16H2,1-4H3
• InChIKey: KMDNKJWTPPHQGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,2,6-trimethylpyrimidine-4-carboxamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N,2,6-trimethylpyrimidine-4-carboxamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N,2,6-trimethyl-4-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.47946212
• LogD (pH = 7.4): 1.223771
• Log P: 2.7032316
• 摩尔折射率: 116.4391 cm^3
• 极化性: 44.314407 Å^3
• 极化表面积: 58.56 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: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.77
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6