2-[4-(quinolin-4-ylmethyl)morpholin-3-yl]acetic acid

• ChemBase编号: 531146
• 分子式: C16H18N2O3
• 平均质量: 286.32572
• 单一同位素质量: 286.13174245
• SMILES: N1(Cc2c3c(ncc2)cccc3)C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1Cc1ccnc2c1cccc2
• InChI: InChI=1S/C16H18N2O3/c19-16(20)9-13-11-21-8-7-18(13)10-12-5-6-17-15-4-2-1-3-14(12)15/h1-6,13H,7-11H2,(H,19,20)
• InChIKey: DDHOMXGLCVOUEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(quinolin-4-ylmethyl)morpholin-3-yl]acetic acid
• IUPAC传统名: [4-(quinolin-4-ylmethyl)morpholin-3-yl]acetic acid
• 别名: [4-(quinolin-4-ylmethyl)morpholin-3-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.5856915
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0570194
• LogD (pH = 7.4): -1.196378
• Log P: -1.0588816
• 摩尔折射率: 78.0507 cm^3
• 极化性: 31.827816 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -4.03
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 4