[4-(oxan-2-ylmethyl)-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-4-yl]methanol

• ChemBase编号: 624784
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(n(nnn1)c1ccccc1)N1CCC(CC2OCCCC2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)c1nnnn1c1ccccc1)CC1CCCCO1
• InChI: InChI=1S/C19H27N5O2/c25-15-19(14-17-8-4-5-13-26-17)9-11-23(12-10-19)18-20-21-22-24(18)16-6-2-1-3-7-16/h1-3,6-7,17,25H,4-5,8-15H2
• InChIKey: VLATVEWJKOTTJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(oxan-2-ylmethyl)-1-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)piperidin-4-yl]methanol
• IUPAC传统名: [4-(oxan-2-ylmethyl)-1-(1-phenyl-1,2,3,4-tetrazol-5-yl)piperidin-4-yl]methanol
• 别名: [1-(1-phenyl-1H-tetrazol-5-yl)-4-(tetrahydro-2H-pyran-2-ylmethyl)piperidin-4-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.101256
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5207748
• LogD (pH = 7.4): 2.5207748
• Log P: 2.520775
• 摩尔折射率: 102.9283 cm^3
• 极化性: 38.74753 Å^3
• 极化表面积: 76.3 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: 1.59
• LOG S: -3.16
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 5