3-[1-(oxolane-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 600447
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCc1cnccc1)C1OCCC1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C19H27N3O3/c23-18(21-14-16-3-1-9-20-13-16)6-5-15-7-10-22(11-8-15)19(24)17-4-2-12-25-17/h1,3,9,13,15,17H,2,4-8,10-12,14H2,(H,21,23)
• InChIKey: NCPWPROOFVTURN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(oxolane-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 3-[1-(oxolane-2-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
• 别名: N-(pyridin-3-ylmethyl)-3-[1-(tetrahydrofuran-2-ylcarbonyl)piperidin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.205762
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41797167
• LogD (pH = 7.4): 0.48949718
• Log P: 0.49051094
• 摩尔折射率: 94.7316 cm^3
• 极化性: 36.874714 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: -0.61
• LOG S: -1.21
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6