3-[(3R,4S)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 652887
• 分子式: C20H36ClN5O
• 平均质量: 397.98574
• 单一同位素质量: 397.26083848
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)Cc1c(CC)nn(c1Cl)C
• InChI: InChI=1S/C20H36ClN5O/c1-4-18-17(20(21)24(3)22-18)15-25-8-7-19(16(14-25)6-5-13-27)26-11-9-23(2)10-12-26/h16,19,27H,4-15H2,1-3H3/t16-,19+/m1/s1
• InChIKey: ZRSIBVHWZBNXPX-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6963372
• LogD (pH = 7.4): -0.6300059
• Log P: 1.2991719
• 摩尔折射率: 124.5767 cm^3
• 极化性: 43.925655 Å^3
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.8
• LOG S: -1.78
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 7