(3R,4R)-1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 623549
• 分子式: C16H27N3O2
• 平均质量: 293.40448
• 单一同位素质量: 293.21032712
• SMILES: n1c(cc([nH]1)CN1C[C@H]([C@@](CC1)(CCOC)O)C)C1CC1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C16H27N3O2/c1-12-10-19(7-5-16(12,20)6-8-21-2)11-14-9-15(18-17-14)13-3-4-13/h9,12-13,20H,3-8,10-11H2,1-2H3,(H,17,18)/t12-,16-/m1/s1
• InChIKey: LQBQSICPCLCEOK-MLGOLLRUSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(5-cyclopropyl-2H-pyrazol-3-yl)methyl]-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-4-(2-methoxyethyl)-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.126206
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3530481
• LogD (pH = 7.4): 0.33865067
• Log P: 0.7841302
• 摩尔折射率: 84.0955 cm^3
• 极化性: 32.375683 Å^3
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.55
• LOG S: -0.8
• 极化表面积: 61.38 Å^2
• 可自由旋转的化学键: 6