N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylpyrazine-2-carboxamide

• ChemBase编号: 639483
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: C(=O)(c1nccnc1)N(CC1CN(CCc2c(OC)cccc2)CCC1)C
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)c1cnccn1)C
• InChI: InChI=1S/C21H28N4O2/c1-24(21(26)19-14-22-10-11-23-19)15-17-6-5-12-25(16-17)13-9-18-7-3-4-8-20(18)27-2/h3-4,7-8,10-11,14,17H,5-6,9,12-13,15-16H2,1-2H3
• InChIKey: QTWJARCSZPOVGZ-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-methylpyrazine-2-carboxamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylpyrazine-2-carboxamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-3-piperidinyl}methyl)-N-methyl-2-pyrazinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5101547
• LogD (pH = 7.4): 0.14808507
• Log P: 1.6061704
• 摩尔折射率: 106.2451 cm^3
• 极化性: 40.78275 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: 2.0
• LOG S: -2.23
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6