3-[(3R,4S)-1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 359746
• 分子式: C18H30ClN5O2
• 平均质量: 383.9161
• 单一同位素质量: 383.20880291
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCCO)c(cn(n1)C)Cl
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1nn(cc1Cl)C
• InChI: InChI=1S/C18H30ClN5O2/c1-21-7-9-23(10-8-21)16-5-6-24(12-14(16)4-3-11-25)18(26)17-15(19)13-22(2)20-17/h13-14,16,25H,3-12H2,1-2H3/t14-,16+/m1/s1
• InChIKey: CRYYSRXWTGMNNZ-ZBFHGGJFSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-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): -2.5946558
• LogD (pH = 7.4): -0.9185915
• Log P: 0.49470127
• 摩尔折射率: 115.3143 cm^3
• 极化性: 39.848232 Å^3
• 极化表面积: 64.84 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: 5
• 质子供体: 1
• Log P: -1.15
• LOG S: -2.33
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 5