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

• ChemBase编号: 816743
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(OC)ccc3)CCC2)CC)nc(nc(c1)C)C
• Canonical SMILES: COc1cccc(c1)CCN1CCCC(C1)CN(C(=O)c1cc(C)nc(n1)C)CC
• InChI: InChI=1S/C24H34N4O2/c1-5-28(24(29)23-14-18(2)25-19(3)26-23)17-21-9-7-12-27(16-21)13-11-20-8-6-10-22(15-20)30-4/h6,8,10,14-15,21H,5,7,9,11-13,16-17H2,1-4H3
• InChIKey: XAAMRCVGJKISNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.10088922
• LogD (pH = 7.4): 1.6151811
• Log P: 3.0530157
• 摩尔折射率: 121.1877 cm^3
• 极化性: 46.15556 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.6
• LOG S: -3.59
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6