3-[(3R,4S)-4-(morpholin-4-yl)-1-(quinolin-6-ylmethyl)piperidin-3-yl]propanoic acid

• ChemBase编号: 385956
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: [C@@H]1([C@@H](N2CCOCC2)CCN(C1)Cc1cc2c(nccc2)cc1)CCC(=O)O
• Canonical SMILES: OC(=O)CC[C@@H]1CN(CC[C@@H]1N1CCOCC1)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C22H29N3O3/c26-22(27)6-4-19-16-24(9-7-21(19)25-10-12-28-13-11-25)15-17-3-5-20-18(14-17)2-1-8-23-20/h1-3,5,8,14,19,21H,4,6-7,9-13,15-16H2,(H,26,27)/t19-,21+/m1/s1
• InChIKey: MXTVAEQLKUBGOD-CTNGQTDRSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-(quinolin-6-ylmethyl)piperidin-3-yl]propanoic acid
• IUPAC传统名: 3-[(3R,4S)-4-(morpholin-4-yl)-1-(quinolin-6-ylmethyl)piperidin-3-yl]propanoic acid
• 别名: 3-[(3R*,4S*)-4-morpholin-4-yl-1-(quinolin-6-ylmethyl)piperidin-3-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6205208
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7625767
• LogD (pH = 7.4): -0.84316075
• Log P: -0.8220514
• 摩尔折射率: 108.3314 cm^3
• 极化性: 43.681355 Å^3
• 极化表面积: 65.9 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: 1
• Log P: 1.35
• LOG S: -5.22
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 6