2-(1-{1-[(6-chloro-2H-chromen-3-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase编号: 792789
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: n1n(cc(n1)CCO)C1CCN(CC2=Cc3c(OC2)ccc(c3)Cl)CC1
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)CC1=Cc2c(OC1)ccc(c2)Cl
• InChI: InChI=1S/C19H23ClN4O2/c20-16-1-2-19-15(10-16)9-14(13-26-19)11-23-6-3-18(4-7-23)24-12-17(5-8-25)21-22-24/h1-2,9-10,12,18,25H,3-8,11,13H2
• InChIKey: WNSASKPCEPWKOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1-[(6-chloro-2H-chromen-3-yl)methyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{1-[(6-chloro-2H-chromen-3-yl)methyl]piperidin-4-yl}-1,2,3-triazol-4-yl)ethanol
• 别名: 2-(1-{1-[(6-chloro-2H-chromen-3-yl)methyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.52424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6167418
• LogD (pH = 7.4): 1.1484958
• Log P: 1.8601004
• 摩尔折射率: 113.7572 cm^3
• 极化性: 39.027435 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.97
• LOG S: -1.75
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 5