1,3-dimethyl-4-phenylpiperidin-4-yl propanoate

• ChemBase编号: 1272
• 分子式: C16H23NO2
• 平均质量: 261.35932
• 单一同位素质量: 261.17287898
• SMILES: O(C1(C(CN(CC1)C)C)c1ccccc1)C(=O)CC
• Canonical SMILES: CCC(=O)OC1(CCN(CC1C)C)c1ccccc1
• InChI: InChI=1S/C16H23NO2/c1-4-15(18)19-16(14-8-6-5-7-9-14)10-11-17(3)12-13(16)2/h5-9,13H,4,10-12H2,1-3H3
• InChIKey: UVAZQQHAVMNMHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-4-phenylpiperidin-4-yl propanoate
• IUPAC传统名: alphaprodine
• 别名: Betaprodine

登记号

• CAS号: 468-59-7
• PubChem SID: 160964732; 46507695
• PubChem CID: 6471

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.36877137
• LogD (pH = 7.4): 1.2693775
• Log P: 2.7774558
• 摩尔折射率: 76.4094 cm^3
• 极化性: 30.30668 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.24
• LOG S: -2.74
• 溶解度: 4.75e-01 g/l

详细说明

DrugBank - DB01473

• Drug Groups: illicit; experimental
• Description: An opioid analgesic chemically related to and with an action resembling that of meperidine, but more rapid in onset and of shorter duration. It has been used in obstetrics, as pre-operative medication, for minor surgical procedures, and for dental procedures. (From Martindale, The Extra Pharmacopoeia, 30th ed, p1067)