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

• ChemBase编号: 350321
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(nnn(c1)C1CCN(CC1)C1CCSCC1)C(c1ccccc1)O
• Canonical SMILES: OC(c1nnn(c1)C1CCN(CC1)C1CCSCC1)c1ccccc1
• InChI: InChI=1S/C19H26N4OS/c24-19(15-4-2-1-3-5-15)18-14-23(21-20-18)17-6-10-22(11-7-17)16-8-12-25-13-9-16/h1-5,14,16-17,19,24H,6-13H2
• InChIKey: UAZBXJVOUBEWJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.827175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.259479
• LogD (pH = 7.4): -0.059803873
• Log P: 2.1502478
• 摩尔折射率: 113.8742 cm^3
• 极化性: 39.768745 Å^3
• 极化表面积: 54.18 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: 1
• Log P: 0.26
• LOG S: -1.03
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 4