3-[(3R,4S)-4-(morpholin-4-yl)-1-(quinoline-7-carbonyl)piperidin-3-yl]propanoic acid

• ChemBase编号: 669840
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: N1(C(=O)c2cc3ncccc3cc2)C[C@H]([C@@H](N2CCOCC2)CC1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)C(=O)c1ccc2c(c1)nccc2
• InChI: InChI=1S/C22H27N3O4/c26-21(27)6-5-18-15-25(9-7-20(18)24-10-12-29-13-11-24)22(28)17-4-3-16-2-1-8-23-19(16)14-17/h1-4,8,14,18,20H,5-7,9-13,15H2,(H,26,27)/t18-,20+/m1/s1
• InChIKey: IUDIFFRMZQZKIN-QUCCMNQESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-(quinoline-7-carbonyl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-(quinoline-7-carbonyl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-4-morpholin-4-yl-1-(quinolin-7-ylcarbonyl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.9800184
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3994586
• LogD (pH = 7.4): -1.562277
• Log P: -1.3981881
• 摩尔折射率: 108.6605 cm^3
• 极化性: 43.146603 Å^3
• 极化表面积: 82.97 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: 6
• 质子供体: 1
• Log P: 0.03
• LOG S: -3.43
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 5