(3R,4R)-3-methyl-4-(oxan-4-yl)-1-(1H-1,2,3-triazol-4-ylmethyl)piperidin-4-ol

• ChemBase编号: 664817
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: n1nc(c[nH]1)CN1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)Cc1c[nH]nn1
• InChI: InChI=1S/C14H24N4O2/c1-11-9-18(10-13-8-15-17-16-13)5-4-14(11,19)12-2-6-20-7-3-12/h8,11-12,19H,2-7,9-10H2,1H3,(H,15,16,17)/t11-,14+/m1/s1
• InChIKey: ZMMMFNRBAWPKAO-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-(1H-1,2,3-triazol-4-ylmethyl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-3-methyl-4-(oxan-4-yl)-1-(1H-1,2,3-triazol-4-ylmethyl)piperidin-4-ol
• 别名: (3R*,4R*)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-1-(1H-1,2,3-triazol-4-ylmethyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 8.828582
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6325091
• LogD (pH = 7.4): -0.16328247
• Log P: -0.061410733
• 摩尔折射率: 77.4467 cm^3
• 极化性: 29.756863 Å^3
• 极化表面积: 74.27 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: 2
• Log P: -0.14
• LOG S: -0.12
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 3