N-[(5-methylpyrazin-2-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 543836
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: N1(CC(C(=O)NCc2ncc(nc2)C)CCC1)C1CCN(CC1)C(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(C)C)NCc1cnc(cn1)C
• InChI: InChI=1S/C20H33N5O/c1-15(2)24-9-6-19(7-10-24)25-8-4-5-17(14-25)20(26)23-13-18-12-21-16(3)11-22-18/h11-12,15,17,19H,4-10,13-14H2,1-3H3,(H,23,26)
• InChIKey: ICRPUNQKMONVRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1-isopropylpiperidin-4-yl)-N-[(5-methylpyrazin-2-yl)methyl]piperidine-3-carboxamide
• 别名: 1'-isopropyl-N-[(5-methylpyrazin-2-yl)methyl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.984665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -5.4087954
• LogD (pH = 7.4): -2.936722
• Log P: 0.13808045
• 摩尔折射率: 103.9215 cm^3
• 极化性: 40.725143 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.52
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5