2-{[2-({[1-(2-methoxyethyl)piperidin-3-yl]methyl}(methyl)carbamoyl)phenyl]amino}acetic acid

• ChemBase编号: 578684
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: C(=O)(c1c(NCC(=O)O)cccc1)N(CC1CN(CCC1)CCOC)C
• Canonical SMILES: COCCN1CCCC(C1)CN(C(=O)c1ccccc1NCC(=O)O)C
• InChI: InChI=1S/C19H29N3O4/c1-21(13-15-6-5-9-22(14-15)10-11-26-2)19(25)16-7-3-4-8-17(16)20-12-18(23)24/h3-4,7-8,15,20H,5-6,9-14H2,1-2H3,(H,23,24)
• InChIKey: ADERGZSWVSDKNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-({[1-(2-methoxyethyl)piperidin-3-yl]methyl}(methyl)carbamoyl)phenyl]amino}acetic acid
• IUPAC传统名: {[2-({[1-(2-methoxyethyl)piperidin-3-yl]methyl}(methyl)carbamoyl)phenyl]amino}acetic acid
• 别名: [(2-{[{[1-(2-methoxyethyl)piperidin-3-yl]methyl}(methyl)amino]carbonyl}phenyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 3.6172392
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3819187
• LogD (pH = 7.4): -1.3886291
• Log P: -1.3774855
• 摩尔折射率: 102.422 cm^3
• 极化性: 38.42594 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.68
• LOG S: -2.58
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 9