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

• ChemBase编号: 637657
• 分子式: C15H25N3O
• 平均质量: 263.3785
• 单一同位素质量: 263.19976244
• SMILES: [C@@]1(C2CC2)([C@@H](CN(Cc2cn(nc2)CC)CC1)C)O
• Canonical SMILES: CCn1ncc(c1)CN1CC[C@@]([C@@H](C1)C)(O)C1CC1
• InChI: InChI=1S/C15H25N3O/c1-3-18-11-13(8-16-18)10-17-7-6-15(19,12(2)9-17)14-4-5-14/h8,11-12,14,19H,3-7,9-10H2,1-2H3/t12-,15+/m1/s1
• InChIKey: BPHYHRYUEDBJSM-DOMZBBRYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.281099
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5772444
• LogD (pH = 7.4): 0.18934695
• Log P: 1.2010398
• 摩尔折射率: 88.225 cm^3
• 极化性: 29.837414 Å^3
• 极化表面积: 41.29 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: 1
• Log P: 0.79
• LOG S: -0.79
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 4