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

• ChemBase编号: 490741
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)C2Oc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(C1CCc2c(O1)cccc2)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C19H23N3O2/c1-21-13-10-20-18(21)15-8-11-22(12-9-15)19(23)17-7-6-14-4-2-3-5-16(14)24-17/h2-5,10,13,15,17H,6-9,11-12H2,1H3
• InChIKey: QLYSIEMTHYPMIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.62056
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4324636
• LogD (pH = 7.4): 2.0957203
• Log P: 2.1283538
• 摩尔折射率: 91.9657 cm^3
• 极化性: 35.495907 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.22
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 2