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

• ChemBase编号: 776899
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(C1Cc2c(OC1)cccc2)N1CCC(Cn2c(ncc2)C)CC1
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCC(CC1)Cn1ccnc1C
• InChI: InChI=1S/C20H25N3O2/c1-15-21-8-11-23(15)13-16-6-9-22(10-7-16)20(24)18-12-17-4-2-3-5-19(17)25-14-18/h2-5,8,11,16,18H,6-7,9-10,12-14H2,1H3
• InChIKey: PMTMYWVICAZABW-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-methyl-1H-imidazol-1-yl)methyl]piperidine
• IUPAC传统名: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-[(2-methylimidazol-1-yl)methyl]piperidine
• 别名: 1-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.805188
• LogD (pH = 7.4): 1.5735526
• Log P: 1.8178473
• 摩尔折射率: 96.7645 cm^3
• 极化性: 37.26123 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.49
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3