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

• ChemBase编号: 821556
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: N1(C(=O)c2c3c(ncc2)cccc3)C[C@H]([C@@H](N2CCOCC2)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1ccnc2c1cccc2
• InChI: InChI=1S/C22H29N3O3/c26-13-3-4-17-16-25(10-8-21(17)24-11-14-28-15-12-24)22(27)19-7-9-23-20-6-2-1-5-18(19)20/h1-2,5-7,9,17,21,26H,3-4,8,10-16H2/t17-,21+/m1/s1
• InChIKey: WATSEMXQBDYNSV-UTKZUKDTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-(quinoline-4-carbonyl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-(quinoline-4-carbonyl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-4-morpholin-4-yl-1-(quinolin-4-ylcarbonyl)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): -0.95938826
• LogD (pH = 7.4): 0.7298301
• Log P: 1.1689808
• 摩尔折射率: 108.9238 cm^3
• 极化性: 43.259617 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.02
• LOG S: -3.32
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5