3-[(3R,4S)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 841799
• 分子式: C23H34N2O3
• 平均质量: 386.52766
• 单一同位素质量: 386.25694296
• SMILES: C1(C(=O)N2C[C@H]([C@@H](N3CCOCC3)CC2)CCCO)(CC1)c1ccc(cc1)C
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)C1(CC1)c1ccc(cc1)C
• InChI: InChI=1S/C23H34N2O3/c1-18-4-6-20(7-5-18)23(9-10-23)22(27)25-11-8-21(19(17-25)3-2-14-26)24-12-15-28-16-13-24/h4-7,19,21,26H,2-3,8-17H2,1H3/t19-,21+/m1/s1
• InChIKey: JLDILDNZTXCUPL-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-[1-(4-methylphenyl)cyclopropanecarbonyl]-4-(morpholin-4-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-((3R*,4S*)-1-{[1-(4-methylphenyl)cyclopropyl]carbonyl}-4-morpholin-4-ylpiperidin-3-yl)propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.026323289
• LogD (pH = 7.4): 1.6745384
• Log P: 2.1401877
• 摩尔折射率: 111.3684 cm^3
• 极化性: 43.414623 Å^3
• 极化表面积: 53.01 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: 4
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.44
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6