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

• ChemBase编号: 744391
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: c1(n(c(nn1)C)C)CN1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)Cc1nnc(n1C)C
• InChI: InChI=1S/C16H28N4O2/c1-12-10-20(11-15-18-17-13(2)19(15)3)7-6-16(12,21)14-4-8-22-9-5-14/h12,14,21H,4-11H2,1-3H3/t12-,16+/m1/s1
• InChIKey: XMZIZTLPVPGYFR-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(dimethyl-4H-1,2,4-triazol-3-yl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(dimethyl-1,2,4-triazol-3-yl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)methyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.273048
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1717374
• LogD (pH = 7.4): -0.7659468
• Log P: -0.60143316
• 摩尔折射率: 87.7599 cm^3
• 极化性: 33.27948 Å^3
• 极化表面积: 63.41 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: 1
• Log P: -0.02
• LOG S: -0.42
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 3