1-[(8-methoxy-2H-chromen-3-yl)methyl]-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine

• ChemBase编号: 462399
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c1(C(=O)C2CN(CC3=Cc4c(OC3)c(OC)ccc4)CCC2)n(ccn1)C
• Canonical SMILES: COc1cccc2c1OCC(=C2)CN1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C21H25N3O3/c1-23-10-8-22-21(23)19(25)17-6-4-9-24(13-17)12-15-11-16-5-3-7-18(26-2)20(16)27-14-15/h3,5,7-8,10-11,17H,4,6,9,12-14H2,1-2H3
• InChIKey: BKKGGJHBEYTOOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(8-methoxy-2H-chromen-3-yl)methyl]-3-(1-methyl-1H-imidazole-2-carbonyl)piperidine
• IUPAC传统名: 1-[(8-methoxy-2H-chromen-3-yl)methyl]-3-(1-methylimidazole-2-carbonyl)piperidine
• 别名: {1-[(8-methoxy-2H-chromen-3-yl)methyl]-3-piperidinyl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.794498
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.1712438
• LogD (pH = 7.4): 1.8091364
• Log P: 2.156391
• 摩尔折射率: 105.0148 cm^3
• 极化性: 40.07335 Å^3
• 极化表面积: 56.59 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: 5
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.13
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5