1-{1-[2-(methylamino)pyridine-4-carbonyl]piperidin-4-yl}-2-phenylethan-1-ol

• ChemBase编号: 384997
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(N1CCC(C(Cc2ccccc2)O)CC1)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C20H25N3O2/c1-21-19-14-17(7-10-22-19)20(25)23-11-8-16(9-12-23)18(24)13-15-5-3-2-4-6-15/h2-7,10,14,16,18,24H,8-9,11-13H2,1H3,(H,21,22)
• InChIKey: LIAMOXUSPZBAGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[2-(methylamino)pyridine-4-carbonyl]piperidin-4-yl}-2-phenylethan-1-ol
• IUPAC传统名: 1-{1-[2-(methylamino)pyridine-4-carbonyl]piperidin-4-yl}-2-phenylethanol
• 别名: 1-{1-[2-(methylamino)isonicotinoyl]piperidin-4-yl}-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834474
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8831046
• LogD (pH = 7.4): 1.9711081
• Log P: 1.9723632
• 摩尔折射率: 100.8603 cm^3
• 极化性: 37.541073 Å^3
• 极化表面积: 65.46 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: 3
• 质子供体: 2
• Log P: 1.59
• LOG S: -3.03
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5