4-({2-[3-(morpholin-4-yl)propoxy]phenyl}methyl)piperazine-2-carboxylic acid

• ChemBase编号: 497991
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: C1(C(=O)O)NCCN(C1)Cc1c(OCCCN2CCOCC2)cccc1
• Canonical SMILES: OC(=O)C1NCCN(C1)Cc1ccccc1OCCCN1CCOCC1
• InChI: InChI=1S/C19H29N3O4/c23-19(24)17-15-22(8-6-20-17)14-16-4-1-2-5-18(16)26-11-3-7-21-9-12-25-13-10-21/h1-2,4-5,17,20H,3,6-15H2,(H,23,24)
• InChIKey: MCDOPKBBJQURMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[3-(morpholin-4-yl)propoxy]phenyl}methyl)piperazine-2-carboxylic acid
• IUPAC传统名: 4-({2-[3-(morpholin-4-yl)propoxy]phenyl}methyl)piperazine-2-carboxylic acid
• 别名: 4-[2-(3-morpholin-4-ylpropoxy)benzyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.90845895
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.2641945
• LogD (pH = 7.4): -1.8756268
• Log P: -1.7783697
• 摩尔折射率: 99.6082 cm^3
• 极化性: 39.27521 Å^3
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.82
• LOG S: -4.62
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 8