1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

• ChemBase编号: 863665
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: C(=O)(C1Cc2c(OC1)cccc2)N1CCC(CCn2c(ncc2)C)CC1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCC(CC1)CCn1ccnc1C
• InChI: InChI=1S/C21H27N3O2/c1-16-22-9-13-23(16)10-6-17-7-11-24(12-8-17)21(25)19-14-18-4-2-3-5-20(18)26-15-19/h2-5,9,13,17,19H,6-8,10-12,14-15H2,1H3
• InChIKey: VETNMNNMTVMBPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• 别名: 1-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1715492
• LogD (pH = 7.4): 1.9393853
• Log P: 2.184462
• 摩尔折射率: 101.4425 cm^3
• 极化性: 39.102272 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.76
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4