2-({3-[3-(diethylcarbamoyl)piperidine-1-carbonyl]phenyl}amino)acetic acid

• ChemBase编号: 463192
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)c2cc(NCC(=O)O)ccc2)CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)c1cccc(c1)NCC(=O)O)CC
• InChI: InChI=1S/C19H27N3O4/c1-3-21(4-2)19(26)15-8-6-10-22(13-15)18(25)14-7-5-9-16(11-14)20-12-17(23)24/h5,7,9,11,15,20H,3-4,6,8,10,12-13H2,1-2H3,(H,23,24)
• InChIKey: RPWILCCUOHEMTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.3624494
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9325385
• LogD (pH = 7.4): -2.4464648
• Log P: 0.107722454
• 摩尔折射率: 100.5489 cm^3
• 极化性: 37.432526 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.23
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 7