N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)pyrazine-2-carboxamide

• ChemBase编号: 789162
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(C2Cc3c(C2)cccc3)CC1)c1nccnc1
• Canonical SMILES: O=C(c1cnccn1)N(CC1CCCO1)CC1CCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H32N4O2/c30-25(24-16-26-9-10-27-24)29(18-23-6-3-13-31-23)17-19-7-11-28(12-8-19)22-14-20-4-1-2-5-21(20)15-22/h1-2,4-5,9-10,16,19,22-23H,3,6-8,11-15,17-18H2
• InChIKey: PMNQZFITSHMJAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)pyrazine-2-carboxamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-4-yl]methyl}-N-(oxolan-2-ylmethyl)pyrazine-2-carboxamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-4-piperidinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-2-pyrazinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1506463
• LogD (pH = 7.4): 0.11543933
• Log P: 2.2405295
• 摩尔折射率: 121.1152 cm^3
• 极化性: 46.628345 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.82
• LOG S: -3.15
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6