2-(3-phenylpiperidin-1-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide

• ChemBase编号: 845472
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(CC(c2ccccc2)CCC1)CC(=O)NCCNc1cnccc1
• Canonical SMILES: O=C(CN1CCCC(C1)c1ccccc1)NCCNc1cccnc1
• InChI: InChI=1S/C20H26N4O/c25-20(23-12-11-22-19-9-4-10-21-14-19)16-24-13-5-8-18(15-24)17-6-2-1-3-7-17/h1-4,6-7,9-10,14,18,22H,5,8,11-13,15-16H2,(H,23,25)
• InChIKey: KJRZIQBVZCWZDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-phenylpiperidin-1-yl)-N-{2-[(pyridin-3-yl)amino]ethyl}acetamide
• IUPAC传统名: 2-(3-phenylpiperidin-1-yl)-N-[2-(pyridin-3-ylamino)ethyl]acetamide
• 别名: 2-(3-phenyl-1-piperidinyl)-N-[2-(3-pyridinylamino)ethyl]acetamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.5832
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0504808
• LogD (pH = 7.4): 0.94850934
• Log P: 1.4908557
• 摩尔折射率: 101.6261 cm^3
• 极化性: 38.673492 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.65
• LOG S: -3.08
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 7