(3R,4S)-1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 636966
• 分子式: C15H25N3O
• 平均质量: 263.3785
• 单一同位素质量: 263.19976244
• SMILES: c1(c(n(nc1)C)C1CC1)CN1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)Cc1cnn(c1C1CC1)C
• InChI: InChI=1S/C15H25N3O/c1-11-9-18(7-6-15(11,2)19)10-13-8-16-17(3)14(13)12-4-5-12/h8,11-12,19H,4-7,9-10H2,1-3H3/t11-,15+/m1/s1
• InChIKey: AFJYGDQBJKEAOI-ABAIWWIYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-[(5-cyclopropyl-1-methylpyrazol-4-yl)methyl]-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-[(5-cyclopropyl-1-methyl-1H-pyrazol-4-yl)methyl]-3,4-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.718038
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.940003
• LogD (pH = 7.4): -0.21859182
• Log P: 1.0437931
• 摩尔折射率: 88.6261 cm^3
• 极化性: 29.757442 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 0.94
• LOG S: -0.92
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 3