3-[4-(aminomethyl)cyclohexyl]-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide hydrochloride

• ChemBase编号: 62949
• 分子式: C20H30ClN3OS
• 平均质量: 395.9897
• 单一同位素质量: 395.17981128
• SMILES: c1(sc2c(c1C1CCC(CC1)CN)cccc2)C(=O)NCCN(C)C.Cl
• Canonical SMILES: NCC1CCC(CC1)c1c(sc2c1cccc2)C(=O)NCCN(C)C.Cl
• InChI: InChI=1S/C20H29N3OS.ClH/c1-23(2)12-11-22-20(24)19-18(15-9-7-14(13-21)8-10-15)16-5-3-4-6-17(16)25-19;/h3-6,14-15H,7-13,21H2,1-2H3,(H,22,24);1H
• InChIKey: OKUDFTYJRVJQFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(aminomethyl)cyclohexyl]-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide hydrochloride
• IUPAC传统名: 3-[4-(aminomethyl)cyclohexyl]-N-[2-(dimethylamino)ethyl]-1-benzothiophene-2-carboxamide hydrochloride
• 别名: 3-(4-Aminomethyl-cyclohexyl)-benzo[b]thiophene-2-carboxylic acid (2-dimethylamino-ethyl)-amide hydrochloride

登记号

• MDL号: MFCD21606198
• PubChem SID: 162028688
• PubChem CID: 71298920

理论计算性质

• Acid pKa: 14.946721
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.9009807
• LogD (pH = 7.4): -0.7414793
• Log P: 3.0110726
• 摩尔折射率: 105.4258 cm^3
• 极化性: 41.858425 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false