2-(4-{3-[4-(3-methylphenyl)piperazin-1-yl]propanoyl}morpholin-3-yl)acetic acid

• ChemBase编号: 731609
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: N1(C(=O)CCN2CCN(c3cc(ccc3)C)CC2)C(CC(=O)O)COCC1
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)CCN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C20H29N3O4/c1-16-3-2-4-17(13-16)22-9-7-21(8-10-22)6-5-19(24)23-11-12-27-15-18(23)14-20(25)26/h2-4,13,18H,5-12,14-15H2,1H3,(H,25,26)
• InChIKey: QBCJGBDBJBYUQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{3-[4-(3-methylphenyl)piperazin-1-yl]propanoyl}morpholin-3-yl)acetic acid
• IUPAC传统名: (4-{3-[4-(3-methylphenyl)piperazin-1-yl]propanoyl}morpholin-3-yl)acetic acid
• 别名: (4-{3-[4-(3-methylphenyl)-1-piperazinyl]propanoyl}-3-morpholinyl)acetic acid

理论计算性质

JChem

• LogD (pH = 7.4): -1.4291717
• Log P: -1.3665462
• 摩尔折射率: 103.5062 cm^3
• 极化性: 39.679222 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.9521317
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3713558

Provided by Chembridge

• Log P: 1.72
• LOG S: -3.41
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1