2-(3,3-diphenylpiperidin-1-yl)-N-(propan-2-yl)pyridine-4-carboxamide

• ChemBase编号: 783276
• 分子式: C26H29N3O
• 平均质量: 399.52796
• 单一同位素质量: 399.23106256
• SMILES: N1(c2cc(C(=O)NC(C)C)ccn2)CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: CC(NC(=O)c1ccnc(c1)N1CCCC(C1)(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C26H29N3O/c1-20(2)28-25(30)21-14-16-27-24(18-21)29-17-9-15-26(19-29,22-10-5-3-6-11-22)23-12-7-4-8-13-23/h3-8,10-14,16,18,20H,9,15,17,19H2,1-2H3,(H,28,30)
• InChIKey: GKLACWNFHKTGRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,3-diphenylpiperidin-1-yl)-N-(propan-2-yl)pyridine-4-carboxamide
• IUPAC传统名: 2-(3,3-diphenylpiperidin-1-yl)-N-isopropylpyridine-4-carboxamide
• 别名: 2-(3,3-diphenylpiperidin-1-yl)-N-isopropylisonicotinamide

理论计算性质

JChem

• Acid pKa: 14.419316
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.1074452
• LogD (pH = 7.4): 5.1659193
• Log P: 5.166722
• 摩尔折射率: 133.4818 cm^3
• 极化性: 46.540855 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.88
• LOG S: -7.15
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5