4-chloro-N-(3-methoxypropyl)-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzamide

• ChemBase编号: 5966
• 分子式: C24H31ClN2O2
• 平均质量: 414.96814
• 单一同位素质量: 414.20740592
• SMILES: Clc1ccc(cc1)C(=O)N(CCCOC)[C@@H]1CN(CCC1)CCc1ccccc1
• Canonical SMILES: COCCCN(C(=O)c1ccc(cc1)Cl)[C@H]1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C24H31ClN2O2/c1-29-18-6-16-27(24(28)21-10-12-22(25)13-11-21)23-9-5-15-26(19-23)17-14-20-7-3-2-4-8-20/h2-4,7-8,10-13,23H,5-6,9,14-19H2,1H3/t23-/m0/s1
• InChIKey: OOUGHDJEJNMXSV-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-(3-methoxypropyl)-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzamide
• IUPAC传统名: 4-chloro-N-(3-methoxypropyl)-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzamide
• 别名: 4-chloro-N-(3-methoxypropyl)-N-[(3S)-1-(2-phenylethyl)piperidin-3-yl]benzamide

登记号

• PubChem SID: 99444815; 160969391
• PubChem CID: 23644580

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5070025
• LogD (pH = 7.4): 3.2575686
• Log P: 4.3856106
• 摩尔折射率: 120.2414 cm^3
• 极化性: 46.290905 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 4.3
• LOG S: -4.85
• 溶解度: 5.89e-03 g/l

详细说明

DrugBank - DB08344

Drug information: experimental