3-[(3R,4S)-4-(morpholin-4-yl)-1-(quinolin-8-ylmethyl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 430672
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: N1(Cc2c3ncccc3ccc2)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1cccc2c1nccc2
• InChI: InChI=1S/C22H31N3O2/c26-13-3-7-19-16-24(10-8-21(19)25-11-14-27-15-12-25)17-20-5-1-4-18-6-2-9-23-22(18)20/h1-2,4-6,9,19,21,26H,3,7-8,10-17H2/t19-,21+/m1/s1
• InChIKey: XMWANWBTQAXVDK-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-(quinolin-8-ylmethyl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-(quinolin-8-ylmethyl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-4-morpholin-4-yl-1-(quinolin-8-ylmethyl)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): -2.5743637
• LogD (pH = 7.4): -0.5048036
• Log P: 1.8123852
• 摩尔折射率: 108.5947 cm^3
• 极化性: 43.820557 Å^3
• 极化表面积: 48.83 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: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -1.83
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6