N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-3-(pyrazin-2-yl)propanamide

• ChemBase编号: 372769
• 分子式: C21H34N4O3
• 平均质量: 390.51966
• 单一同位素质量: 390.26309097
• SMILES: N(C(=O)CCc1nccnc1)(CC1OCCC1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)CCc1cnccn1)CC1CCCO1
• InChI: InChI=1S/C21H34N4O3/c1-27-14-12-24-10-6-18(7-11-24)16-25(17-20-3-2-13-28-20)21(26)5-4-19-15-22-8-9-23-19/h8-9,15,18,20H,2-7,10-14,16-17H2,1H3
• InChIKey: AWYBGPLEUADULT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-3-(pyrazin-2-yl)propanamide
• IUPAC传统名: N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)-3-(pyrazin-2-yl)propanamide
• 别名: N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-3-(2-pyrazinyl)-N-(tetrahydro-2-furanylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.112205
• LogD (pH = 7.4): -1.447482
• Log P: -0.0064362087
• 摩尔折射率: 108.4119 cm^3
• 极化性: 42.51182 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.52
• LOG S: -1.09
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 9