2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-(piperidine-1-carbonyl)pyridine

• ChemBase编号: 747019
• 分子式: C21H24N2O2
• 平均质量: 336.42746
• 单一同位素质量: 336.18377802
• SMILES: C(=O)(c1cnc(CC2Cc3c(OC2)cccc3)cc1)N1CCCCC1
• Canonical SMILES: O=C(c1ccc(nc1)CC1COc2c(C1)cccc2)N1CCCCC1
• InChI: InChI=1S/C21H24N2O2/c24-21(23-10-4-1-5-11-23)18-8-9-19(22-14-18)13-16-12-17-6-2-3-7-20(17)25-15-16/h2-3,6-9,14,16H,1,4-5,10-13,15H2
• InChIKey: AGNOQRAHEUXWQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-(piperidine-1-carbonyl)pyridine
• IUPAC传统名: 2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-5-(piperidine-1-carbonyl)pyridine
• 别名: 2-(3,4-dihydro-2H-chromen-3-ylmethyl)-5-(piperidin-1-ylcarbonyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.032769
• LogD (pH = 7.4): 3.047784
• Log P: 3.0479794
• 摩尔折射率: 98.0325 cm^3
• 极化性: 37.495346 Å^3
• 极化表面积: 42.43 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: 2.83
• LOG S: -4.07
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 3