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

• ChemBase编号: 621444
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: N1(C(=O)Cc2c(OC)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)Cc1ccccc1OC
• InChI: InChI=1S/C22H35N3O3/c1-23-11-13-24(14-12-23)20-9-10-25(17-19(20)7-5-15-26)22(27)16-18-6-3-4-8-21(18)28-2/h3-4,6,8,19-20,26H,5,7,9-17H2,1-2H3/t19-,20+/m1/s1
• InChIKey: OEYOYEGXLZYRMA-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-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
• 别名: 3-[(3R*,4S*)-1-[(2-methoxyphenyl)acetyl]-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• 极化性: 43.89026 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
• Acid pKa: 16.78565
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2514958
• LogD (pH = 7.4): -0.61464703
• Log P: 0.89944035
• 摩尔折射率: 112.4927 cm^3

Provided by Chembridge

• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.53