4-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-methylphenol

• ChemBase编号: 508105
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: N1(C(=O)c2cc(c(cc2)O)C)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1ccc(c(c1)C)O
• InChI: InChI=1S/C21H33N3O3/c1-16-14-17(5-6-20(16)26)21(27)24-8-7-19(18(15-24)4-3-13-25)23-11-9-22(2)10-12-23/h5-6,14,18-19,25-26H,3-4,7-13,15H2,1-2H3/t18-,19+/m1/s1
• InChIKey: GXXCEXMDWWRGGH-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-methylphenol
• IUPAC传统名: 4-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-methylphenol
• 别名: 4-{[(3R*,4S*)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]carbonyl}-2-methylphenol

理论计算性质

JChem

• Acid pKa: 8.548753
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8508435
• LogD (pH = 7.4): -0.22029336
• Log P: 0.6545904
• 摩尔折射率: 109.0002 cm^3
• 极化性: 41.68472 Å^3
• 极化表面积: 67.25 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: 2
• Log P: -0.26
• LOG S: -2.45
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 5