N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide

• ChemBase编号: 719498
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N(C(=O)C1CCN(CC1)C1CCOCC1)C(C1CC1)c1nccc(c1)C
• Canonical SMILES: O=C(C1CCN(CC1)C1CCOCC1)NC(c1nccc(c1)C)C1CC1
• InChI: InChI=1S/C21H31N3O2/c1-15-4-9-22-19(14-15)20(16-2-3-16)23-21(25)17-5-10-24(11-6-17)18-7-12-26-13-8-18/h4,9,14,16-18,20H,2-3,5-8,10-13H2,1H3,(H,23,25)
• InChIKey: UHAJTODZXSHBTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-1-(tetrahydro-2H-pyran-4-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.597968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7642938
• LogD (pH = 7.4): -0.55053645
• Log P: 1.7354271
• 摩尔折射率: 102.2264 cm^3
• 极化性: 40.05334 Å^3
• 极化表面积: 54.46 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: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -2.96
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 5