2-(4-{3-[(3-ethylphenyl)carbamoyl]propanamido}piperidin-1-yl)acetic acid

• ChemBase编号: 359682
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(CC(=O)O)CCC(NC(=O)CCC(=O)Nc2cc(ccc2)CC)CC1
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)NC1CCN(CC1)CC(=O)O
• InChI: InChI=1S/C19H27N3O4/c1-2-14-4-3-5-16(12-14)21-18(24)7-6-17(23)20-15-8-10-22(11-9-15)13-19(25)26/h3-5,12,15H,2,6-11,13H2,1H3,(H,20,23)(H,21,24)(H,25,26)
• InChIKey: QLBGZPMFNHRLBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{3-[(3-ethylphenyl)carbamoyl]propanamido}piperidin-1-yl)acetic acid
• IUPAC传统名: (4-{3-[(3-ethylphenyl)carbamoyl]propanamido}piperidin-1-yl)acetic acid
• 别名: [4-({4-[(3-ethylphenyl)amino]-4-oxobutanoyl}amino)piperidin-1-yl]acetic acid

理论计算性质

Provided by Chembridge

• Log P: -1.1
• LOG S: -4.27
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 3

JChem

• 摩尔折射率: 99.7111 cm^3
• 极化性: 37.933327 Å^3
• 极化表面积: 98.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 1.5163445
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.8130836
• LogD (pH = 7.4): -1.819659
• Log P: -1.8131064