(3R,4R)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 769235
• 分子式: C17H29N3O2
• 平均质量: 307.43106
• 单一同位素质量: 307.22597718
• SMILES: c1(c([nH]nc1C)C)CN1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: Cc1[nH]nc(c1CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)C
• InChI: InChI=1S/C17H29N3O2/c1-12-10-20(11-16-13(2)18-19-14(16)3)7-6-17(12,21)15-4-8-22-9-5-15/h12,15,21H,4-11H2,1-3H3,(H,18,19)/t12-,17+/m1/s1
• InChIKey: PVPSICHUINVEBV-PXAZEXFGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.20555
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3447561
• LogD (pH = 7.4): -0.64393234
• Log P: 0.69269675
• 摩尔折射率: 89.3531 cm^3
• 极化性: 34.137405 Å^3
• 极化表面积: 61.38 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: 2
• Log P: 0.87
• LOG S: -1.18
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 3