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

• ChemBase编号: 715965
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1C[C@H]([C@](C2CC2)(CC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CC1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C19H31N3O/c1-14-12-22(10-9-19(14,23)17-7-8-17)13-16-11-20-21-18(16)15-5-3-2-4-6-15/h11,14-15,17,23H,2-10,12-13H2,1H3,(H,20,21)/t14-,19+/m1/s1
• InChIKey: CUNQVBZOGAPJJG-KUHUBIRLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.162324
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.03924509
• LogD (pH = 7.4): 1.7785306
• Log P: 2.965428
• 摩尔折射率: 94.0541 cm^3
• 极化性: 36.47718 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.93
• LOG S: -3.01
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 4