{1-[1-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanol

• ChemBase编号: 690058
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1n(cc(n1)CO)C1CCN(C(=O)C2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: OCc1nnn(c1)C1CCN(CC1)C(=O)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C19H24N4O2/c24-13-17-12-23(21-20-17)18-7-9-22(10-8-18)19(25)16-6-5-14-3-1-2-4-15(14)11-16/h1-4,12,16,18,24H,5-11,13H2
• InChIKey: CSHXCYDZMBPUPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}methanol
• IUPAC传统名: {1-[1-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)piperidin-4-yl]-1,2,3-triazol-4-yl}methanol
• 别名: {1-[1-(1,2,3,4-tetrahydro-2-naphthalenylcarbonyl)-4-piperidinyl]-1H-1,2,3-triazol-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.902027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4596413
• LogD (pH = 7.4): 1.4596428
• Log P: 1.4596429
• 摩尔折射率: 106.4708 cm^3
• 极化性: 36.48076 Å^3
• 极化表面积: 71.25 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: -0.37
• LOG S: -2.68
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3