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

• ChemBase编号: 440424
• 分子式: C20H37N5O
• 平均质量: 363.54068
• 单一同位素质量: 363.29981083
• SMILES: c1(c(n(nc1C)C)C)CN1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H37N5O/c1-16-19(17(2)23(4)21-16)15-24-8-7-20(18(14-24)6-5-13-26)25-11-9-22(3)10-12-25/h18,20,26H,5-15H2,1-4H3/t18-,20+/m1/s1
• InChIKey: GVAVKNRXWZEENG-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[(trimethyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[(trimethylpyrazol-4-yl)methyl]piperidin-3-yl]propan-1-ol
• 别名: 3-{(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]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): -5.1379266
• LogD (pH = 7.4): -2.0713255
• Log P: 0.4791421
• 摩尔折射率: 120.2936 cm^3
• 极化性: 41.943142 Å^3
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.17
• LOG S: -0.7
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 6