2-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]quinoline-4-carboxylic acid

• ChemBase编号: 854952
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: c1(N2C[C@H]([C@@H](N3CCOCC3)CC2)CCCO)nc2c(c(c1)C(=O)O)cccc2
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCOCC1)c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C22H29N3O4/c26-11-3-4-16-15-25(8-7-20(16)24-9-12-29-13-10-24)21-14-18(22(27)28)17-5-1-2-6-19(17)23-21/h1-2,5-6,14,16,20,26H,3-4,7-13,15H2,(H,27,28)/t16-,20+/m1/s1
• InChIKey: OOFGSQBYFMEGJU-UZLBHIALSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]quinoline-4-carboxylic acid
• IUPAC传统名: 2-[(3R,4S)-3-(3-hydroxypropyl)-4-(morpholin-4-yl)piperidin-1-yl]quinoline-4-carboxylic acid
• 别名: 2-[(3R*,4S*)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]quinoline-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.333834
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.4495055
• LogD (pH = 7.4): -0.55790895
• Log P: -0.43695402
• 摩尔折射率: 112.0503 cm^3
• 极化性: 43.886143 Å^3
• 极化表面积: 86.13 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: 6
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.58
• 极化表面积: 86.13 Å^2
• 可自由旋转的化学键: 6