2-[5-(3,4-dihydro-2H-1-benzopyran-3-yl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-3-yl]pyridine

• ChemBase编号: 644037
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: n1c(n(nc1c1ncccc1)C1CCN(CC1)C)C1Cc2c(OC1)cccc2
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1C1COc2c(C1)cccc2)c1ccccn1
• InChI: InChI=1S/C22H25N5O/c1-26-12-9-18(10-13-26)27-22(24-21(25-27)19-7-4-5-11-23-19)17-14-16-6-2-3-8-20(16)28-15-17/h2-8,11,17-18H,9-10,12-15H2,1H3
• InChIKey: GZVSSMPEASXUDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(3,4-dihydro-2H-1-benzopyran-3-yl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-3-yl]pyridine
• IUPAC传统名: 2-[5-(3,4-dihydro-2H-1-benzopyran-3-yl)-1-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]pyridine
• 别名: 2-[5-(3,4-dihydro-2H-chromen-3-yl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-3-yl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.07957957
• LogD (pH = 7.4): 1.7889006
• Log P: 3.2487228
• 摩尔折射率: 130.7835 cm^3
• 极化性: 42.322998 Å^3
• 极化表面积: 56.07 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: 5
• 质子供体: 0
• Log P: 3.33
• LOG S: -3.77
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 3