N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-hydroxy-N-(oxolan-2-ylmethyl)pyrazine-2-carboxamide

• ChemBase编号: 652975
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C(=O)(N(CC1OCCC1)CC1CCN(CC1)C1CCCC1)c1ncc(nc1)O
• Canonical SMILES: Oc1cnc(cn1)C(=O)N(CC1CCCO1)CC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C21H32N4O3/c26-20-13-22-19(12-23-20)21(27)25(15-18-6-3-11-28-18)14-16-7-9-24(10-8-16)17-4-1-2-5-17/h12-13,16-18H,1-11,14-15H2,(H,23,26)
• InChIKey: QNDABXKACRLNBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-hydroxy-N-(oxolan-2-ylmethyl)pyrazine-2-carboxamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-hydroxy-N-(oxolan-2-ylmethyl)pyrazine-2-carboxamide
• 别名: N-[(1-cyclopentylpiperidin-4-yl)methyl]-5-hydroxy-N-(tetrahydrofuran-2-ylmethyl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.50048
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6740133
• LogD (pH = 7.4): -0.66943514
• Log P: 1.0956632
• 摩尔折射率: 107.4754 cm^3
• 极化性: 41.50417 Å^3
• 极化表面积: 78.79 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: 6
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.79
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6