(3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidin-4-ol

• ChemBase编号: 554763
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: C1(C(=O)N2C[C@H]([C@@](CC2)(CCOC)O)C)(CC1)Cn1nccc1
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)C1(CC1)Cn1cccn1
• InChI: InChI=1S/C17H27N3O3/c1-14-12-19(10-6-17(14,22)7-11-23-2)15(21)16(4-5-16)13-20-9-3-8-18-20/h3,8-9,14,22H,4-7,10-13H2,1-2H3/t14-,17-/m1/s1
• InChIKey: RMNVSNXRUMTNFP-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-(2-methoxyethyl)-3-methyl-1-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]piperidin-4-ol
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-3-methyl-1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}-4-piperidinol

理论计算性质

Provided by Chembridge

• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: -0.03
• LOG S: -2.83

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.403967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12578842
• LogD (pH = 7.4): 0.12592049
• Log P: 0.1259222
• 摩尔折射率: 98.5735 cm^3
• 极化性: 34.006508 Å^3
• 极化表面积: 67.59 Å^2