3-[(3R,4S)-1-(4-chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol

• ChemBase编号: 774303
• 分子式: C16H27ClN4O2
• 平均质量: 342.86418
• 单一同位素质量: 342.1822538
• SMILES: c1(n(nc(c1Cl)C)C)C(=O)N1C[C@H]([C@H](CC1)N(C)C)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N(C)C)C(=O)c1n(C)nc(c1Cl)C
• InChI: InChI=1S/C16H27ClN4O2/c1-11-14(17)15(20(4)18-11)16(23)21-8-7-13(19(2)3)12(10-21)6-5-9-22/h12-13,22H,5-10H2,1-4H3/t12-,13+/m1/s1
• InChIKey: WWDDUISKFXHUTM-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(4-chloro-1,3-dimethyl-1H-pyrazole-5-carbonyl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(4-chloro-2,5-dimethylpyrazole-3-carbonyl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4-(dimethylamino)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.1404238
• LogD (pH = 7.4): -2.1782594
• Log P: 0.31310266
• 摩尔折射率: 104.1052 cm^3
• 极化性: 35.294315 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.01
• LOG S: -3.0
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5