1-{1-[2-(methylamino)pyridine-4-carbonyl]-4-phenylpiperidin-4-yl}ethan-1-one

• ChemBase编号: 744624
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: C(=O)(N1CCC(CC1)(C(=O)C)c1ccccc1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C20H23N3O2/c1-15(24)20(17-6-4-3-5-7-17)9-12-23(13-10-20)19(25)16-8-11-22-18(14-16)21-2/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,21,22)
• InChIKey: COKQHYQVUMEHNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(methylamino)pyridine-4-carbonyl]-4-phenylpiperidin-4-yl}ethan-1-one
• IUPAC传统名: 1-{1-[2-(methylamino)pyridine-4-carbonyl]-4-phenylpiperidin-4-yl}ethanone
• 别名: 1-{1-[2-(methylamino)isonicotinoyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 18.935661
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.124118
• LogD (pH = 7.4): 2.212101
• Log P: 2.213356
• 摩尔折射率: 99.8092 cm^3
• 极化性: 37.069733 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.19
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 4