N-[2-(3-methoxyphenyl)-1-[1-(oxolane-2-carbonyl)piperidin-4-yl]ethyl]-N-methylpyridine-3-carboxamide

• ChemBase编号: 676206
• 分子式: C26H33N3O4
• 平均质量: 451.55792
• 单一同位素质量: 451.24710655
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)C2OCCC2)CC1)C)c1cnccc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1cccnc1)C)C1CCN(CC1)C(=O)C1CCCO1
• InChI: InChI=1S/C26H33N3O4/c1-28(25(30)21-7-4-12-27-18-21)23(17-19-6-3-8-22(16-19)32-2)20-10-13-29(14-11-20)26(31)24-9-5-15-33-24/h3-4,6-8,12,16,18,20,23-24H,5,9-11,13-15,17H2,1-2H3
• InChIKey: CDGJZLDGPVJLQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-[1-(oxolane-2-carbonyl)piperidin-4-yl]ethyl]-N-methylpyridine-3-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-[1-(oxolane-2-carbonyl)piperidin-4-yl]ethyl]-N-methylpyridine-3-carboxamide
• 别名: N-{2-(3-methoxyphenyl)-1-[1-(tetrahydro-2-furanylcarbonyl)-4-piperidinyl]ethyl}-N-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 19.953323
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1217856
• LogD (pH = 7.4): 2.1266668
• Log P: 2.1267292
• 摩尔折射率: 126.5539 cm^3
• 极化性: 48.765045 Å^3
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.49
• LOG S: -2.59
• 极化表面积: 71.97 Å^2
• 可自由旋转的化学键: 6