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

• ChemBase编号: 421918
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C(=O)(c1nccnc1)N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)c1cnccn1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C22H30N4O2/c1-3-26(22(27)21-15-23-10-11-24-21)17-19-7-5-12-25(16-19)13-9-18-6-4-8-20(14-18)28-2/h4,6,8,10-11,14-15,19H,3,5,7,9,12-13,16-17H2,1-2H3
• InChIKey: YCBKDCWQOVUFEG-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)pyrazine-2-carboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)pyrazine-2-carboxamide
• 别名: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1273162
• LogD (pH = 7.4): 0.5463641
• Log P: 1.9629784
• 摩尔折射率: 110.9937 cm^3
• 极化性: 42.62343 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: 2.1
• LOG S: -3.78
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8