3-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase编号: 742481
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1(C2CN(CCC(=O)N3Cc4c(CC3)cccc4)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)CCC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H30N4O/c1-2-25-15-11-23-22(25)20-8-5-12-24(16-20)13-10-21(27)26-14-9-18-6-3-4-7-19(18)17-26/h3-4,6-7,11,15,20H,2,5,8-10,12-14,16-17H2,1H3
• InChIKey: NWQREOTYNOCWRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC传统名: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]propan-1-one
• 别名: 2-{3-[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]propanoyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.291726
• LogD (pH = 7.4): 0.7240903
• Log P: 2.320625
• 摩尔折射率: 108.9929 cm^3
• 极化性: 41.793583 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.22
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5