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

• ChemBase编号: 440581
• 分子式: C22H35N3O3
• 平均质量: 389.5316
• 单一同位素质量: 389.267842
• SMILES: N1(C(=O)Cc2cc(OC)ccc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)Cc1cccc(c1)OC
• InChI: InChI=1S/C22H35N3O3/c1-23-10-12-24(13-11-23)21-8-9-25(17-19(21)6-4-14-26)22(27)16-18-5-3-7-20(15-18)28-2/h3,5,7,15,19,21,26H,4,6,8-14,16-17H2,1-2H3/t19-,21+/m1/s1
• InChIKey: QUMHSIOEMJWYMF-CTNGQTDRSA-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-(3-methoxyphenyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
• 别名: 3-[(3R*,4S*)-1-[(3-methoxyphenyl)acetyl]-4-(4-methylpiperazin-1-yl)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): -2.2514958
• LogD (pH = 7.4): -0.61464703
• Log P: 0.89944035
• 摩尔折射率: 112.4927 cm^3
• 极化性: 43.890083 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: 0.57
• LOG S: -2.53
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 7