2-(4-phenylpiperidin-1-yl)-N-[2-(pyridin-3-yl)ethyl]acetamide

• ChemBase编号: 497439
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N1(CC(=O)NCCc2cnccc2)CCC(CC1)c1ccccc1
• Canonical SMILES: O=C(CN1CCC(CC1)c1ccccc1)NCCc1cccnc1
• InChI: InChI=1S/C20H25N3O/c24-20(22-12-8-17-5-4-11-21-15-17)16-23-13-9-19(10-14-23)18-6-2-1-3-7-18/h1-7,11,15,19H,8-10,12-14,16H2,(H,22,24)
• InChIKey: LOHYLOSBNHTHPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-phenylpiperidin-1-yl)-N-[2-(pyridin-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-phenylpiperidin-1-yl)-N-[2-(pyridin-3-yl)ethyl]acetamide
• 别名: 2-(4-phenyl-1-piperidinyl)-N-[2-(3-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.52601
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.08778311
• LogD (pH = 7.4): 1.6903563
• Log P: 2.1515374
• 摩尔折射率: 96.7879 cm^3
• 极化性: 37.54114 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -2.37
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6