2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-(piperidine-1-carbonyl)pyridine

• ChemBase编号: 789675
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: C(=O)(c1cnc(CC2Cc3c(OC2)cc(cc3)OC)cc1)N1CCCCC1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1ccc(cn1)C(=O)N1CCCCC1
• InChI: InChI=1S/C22H26N2O3/c1-26-20-8-6-17-11-16(15-27-21(17)13-20)12-19-7-5-18(14-23-19)22(25)24-9-3-2-4-10-24/h5-8,13-14,16H,2-4,9-12,15H2,1H3
• InChIKey: KXJOHKKBBPIWJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-(piperidine-1-carbonyl)pyridine
• IUPAC传统名: 2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5-(piperidine-1-carbonyl)pyridine
• 别名: 2-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-5-(piperidin-1-ylcarbonyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8750975
• LogD (pH = 7.4): 2.8901129
• Log P: 2.890308
• 摩尔折射率: 104.4957 cm^3
• 极化性: 40.013348 Å^3
• 极化表面积: 51.66 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: 4
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.12
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 4