1,3-dimethyl-4-(2H5)phenylazepan-4-yl propanoate hydrochloride

• ChemBase编号: 176934
• 分子式: C17H26ClNO2
• 平均质量: 311.84684
• 单一同位素质量: 311.16520676
• SMILES: Cl.C1(OC(=O)CC)(c2ccccc2)C(CN(CCC1)C)C
• Canonical SMILES: CCC(=O)OC1(CCCN(CC1C)C)c1ccccc1.Cl
• InChI: InChI=1S/C17H25NO2.ClH/c1-4-16(19)20-17(15-9-6-5-7-10-15)11-8-12-18(3)13-14(17)2;/h5-7,9-10,14H,4,8,11-13H2,1-3H3;1H
• InChIKey: QZKZIMRQFKMWSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-4-(^2H₅)phenylazepan-4-yl propanoate hydrochloride
• IUPAC传统名: 1,3-dimethyl-4-(^2H₅)phenylazepan-4-yl propanoate hydrochloride
• 别名: Hexahydro-1,3-dimethyl-4-(phenyl-d5)-1H-azepin-4-ol 4-Propanoate Hydrochloride; Hexahydro-1,3-dimethyl-4-(phenyl-d5)-1H-azepin-4-ol Propionate Hydrochloride; 1,3-Dimethyl-4-(phenyl-d5)-4-propionoxyazacycloheptane Hydrochloride; Hexahydro-1,3-dimethyl-4-(phenyl-d5)azepin-4-ol Propionate Ester Hydrochloride; Proheptazin-d5 Hydrochloride; Propheptazine-d5; Proheptazine-d5 Hydrochloride

登记号

• PubChem SID: 164232844
• PubChem CID: 71751779

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.08642409
• LogD (pH = 7.4): 1.2103722
• Log P: 3.2948184
• 摩尔折射率: 81.054 cm^3
• 极化性: 32.17423 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

详细说明

Toronto Research Chemicals - P769702

Labelled Proheptazine (P769700). Analgesic (narcotic). Controlled substance (opiate).

参考文献

• Diamond, et al.: J. Med. Chem., 7, 57 (1964)