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

• ChemBase编号: 757505
• 分子式: C20H35N5O2
• 平均质量: 377.5242
• 单一同位素质量: 377.27907539
• SMILES: c1(C(=O)N2C[C@H]([C@@H](N3CCN(CC3)C)CC2)CCCO)c(n[nH]c1)CCC
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1c[nH]nc1CCC
• InChI: InChI=1S/C20H35N5O2/c1-3-5-18-17(14-21-22-18)20(27)25-8-7-19(16(15-25)6-4-13-26)24-11-9-23(2)10-12-24/h14,16,19,26H,3-13,15H2,1-2H3,(H,21,22)/t16-,19+/m1/s1
• InChIKey: UGKCCKTVNSWTFP-APWZRJJASA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-(3-propyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-[(3-propyl-1H-pyrazol-4-yl)carbonyl]piperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 11.472227
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.458296
• LogD (pH = 7.4): -0.7976483
• Log P: 0.6576049
• 摩尔折射率: 109.4849 cm^3
• 极化性: 41.58021 Å^3
• 极化表面积: 75.7 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: 2
• Log P: -0.31
• LOG S: -3.0
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 7