1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 370546
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C(=O)(C1Cc2c(OC1)cccc2)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C19H23N3O3/c23-18(16-11-15-3-1-2-4-17(15)25-12-16)22-8-5-19(24,6-9-22)13-21-10-7-20-14-21/h1-4,7,10,14,16,24H,5-6,8-9,11-13H2
• InChIKey: MBAQPXCDVGZDII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-4-(imidazol-1-ylmethyl)piperidin-4-ol
• 别名: 1-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.25161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06241998
• LogD (pH = 7.4): 0.40207106
• Log P: 0.46784842
• 摩尔折射率: 93.6877 cm^3
• 极化性: 36.130733 Å^3
• 极化表面积: 67.59 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: 4
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.59
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3