1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-methylphenoxy)ethan-1-one

• ChemBase编号: 603372
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: N1(C(=O)COc2c(C)cccc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)COc1ccccc1C
• InChI: InChI=1S/C22H35N3O3/c1-18-6-3-4-8-21(18)28-17-22(27)25-10-9-20(19(16-25)7-5-15-26)24-13-11-23(2)12-14-24/h3-4,6,8,19-20,26H,5,7,9-17H2,1-2H3/t19-,20+/m1/s1
• InChIKey: YDAKEUMWMVJXRT-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-methylphenoxy)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-methylphenoxy)ethanone
• 别名: 3-[(3R*,4S*)-1-[(2-methylphenoxy)acetyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.371355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8978391
• LogD (pH = 7.4): -0.26098993
• Log P: 1.2530967
• 摩尔折射率: 112.3109 cm^3
• 极化性: 43.81708 Å^3
• 极化表面积: 56.25 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: 0.75
• LOG S: -2.68
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7